bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride

C84H116BrCl2N20O12P3 — CID 158493462

IUPACbis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3=CCOCC3)nc(Br)c2c(=O)[nH]1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H]1CNC[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.Cl.ClCc1ncccn1.PPP
InChIInChI=1S/C21H27BrN4O4.C21H26N6O2.C21H30N4O4.C16H22N4O2.C5H5ClN2.ClH.H5P3/c1-12-9-25(20(28)30-21(2,3)4)10-14(12)15-11-26-16(19(27)23-15)17(22)24-18(26)13-5-7-29-8-6-13;1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15;1-13-10-24(20(27)29-21(2,3)4)11-15(13)16-12-25-17(19(26)23-16)9-22-18(25)14-5-7-28-8-6-14;1-10-6-17-7-12(10)13-9-20-14(16(21)19-13)8-18-15(20)11-2-4-22-5-3-11;6-4-5-7-2-1-3-8-5;;1-3-2/h5,11-12,14H,6-10H2,1-4H3,(H,23,27);2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28);9,12-15H,5-8,10-11H2,1-4H3,(H,23,26);8-12,17H,2-7H2,1H3,(H,19,21);1-3H,4H2;1H;3H,1-2H2/t12-,14-;14-,16-;13-,15-;10-,12-;;;/m1111.../s1
InChIKeyIFCAIVGHAFSXNE-TWTPYQBUSA-N
MW1841.71 g/mol
LogP12.51
Rot. Bonds11

About bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride

bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride (PubChem CID 158493462) has the molecular formula C84H116BrCl2N20O12P3 and a molecular weight of 1841.71 g/mol. Its IUPAC name is bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride.

Molecular Properties

Compound Namebis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride
PubChem CID158493462
Molecular FormulaC84H116BrCl2N20O12P3
Molecular Weight1841.71 g/mol
Exact Mass1838.69
IUPAC Namebis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3=CCOCC3)nc(Br)c2c(=O)[nH]1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H]1CNC[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.Cl.ClCc1ncccn1.PPP
InChIInChI=1S/C21H27BrN4O4.C21H26N6O2.C21H30N4O4.C16H22N4O2.C5H5ClN2.ClH.H5P3/c1-12-9-25(20(28)30-21(2,3)4)10-14(12)15-11-26-16(19(27)23-15)17(22)24-18(26)13-5-7-29-8-6-13;1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15;1-13-10-24(20(27)29-21(2,3)4)11-15(13)16-12-25-17(19(26)23-16)9-22-18(25)14-5-7-28-8-6-14;1-10-6-17-7-12(10)13-9-20-14(16(21)19-13)8-18-15(20)11-2-4-22-5-3-11;6-4-5-7-2-1-3-8-5;;1-3-2/h5,11-12,14H,6-10H2,1-4H3,(H,23,27);2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28);9,12-15H,5-8,10-11H2,1-4H3,(H,23,26);8-12,17H,2-7H2,1H3,(H,19,21);1-3H,4H2;1H;3H,1-2H2/t12-,14-;14-,16-;13-,15-;10-,12-;;;/m1111.../s1
InChIKeyIFCAIVGHAFSXNE-TWTPYQBUSA-N
XLogP12.51
TPSA363.47 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds11
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001841.71
LogP ≤ 512.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride?
The IUPAC name of bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride (CID 158493462) is bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride.
What is the SMILES notation for bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride?
The canonical SMILES for bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3=CCOCC3)nc(Br)c2c(=O)[nH]1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.C[C@@H]1CNC[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.Cl.ClCc1ncccn1.PPP.
What is the InChIKey of bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride?
The InChIKey is IFCAIVGHAFSXNE-TWTPYQBUSA-N. The full InChI is InChI=1S/C21H27BrN4O4.C21H26N6O2.C21H30N4O4.C16H22N4O2.C5H5ClN2.ClH.H5P3/c1-12-9-25(20(28)30-21(2,3)4)10-14(12)15-11-26-16(19(27)23-15)17(22)24-18(26)13-5-7-29-8-6-13;1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15;1-13-10-24(20(27)29-21(2,3)4)11-15(13)16-12-25-17(19(26)23-16)9-22-18(25)14-5-7-28-8-6-14;1-10-6-17-7-12(10)13-9-20-14(16(21)19-13)8-18-15(20)11-2-4-22-5-3-11;6-4-5-7-2-1-3-8-5;;1-3-2/h5,11-12,14H,6-10H2,1-4H3,(H,23,27);2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28);9,12-15H,5-8,10-11H2,1-4H3,(H,23,26);8-12,17H,2-7H2,1H3,(H,19,21);1-3H,4H2;1H;3H,1-2H2/t12-,14-;14-,16-;13-,15-;10-,12-;;;/m1111.../s1.
What are the key properties of bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride?
bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride has a molecular weight of 1841.71 g/mol, XLogP of 12.51, 11 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(phosphanyl)phosphane;tert-butyl (3S,4S)-3-[1-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]-4-methylpyrrolidine-1-carboxylate;tert-butyl (3S,4S)-3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate;2-(chloromethyl)pyrimidine;6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;6-[(3S,4S)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one;hydrochloride is sourced from PubChem (CID 158493462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).