4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate

C76H86ClN23O7 — CID 167672565

IUPAC4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate
SMILESC1CCOC1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC#N)n2)cn1.O=C(Cl)Oc1ccccc1.[C-]#[N+]CN.[C-]#[N+]CNC(=O)Oc1ccccc1
InChIInChI=1S/2C19H21N7O.C16H19N5.C9H8N2O2.C7H5ClO2.C4H8O.C2H4N2/c2*1-25-12-14(11-22-25)23-19-21-8-6-17(24-19)13-9-15-4-5-16(10-13)26(15)18(27)3-2-7-20;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;1-10-7-11-9(12)13-8-5-3-2-4-6-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1;1-4-2-3/h2*6,8-9,11-12,15-16H,2-5,10H2,1H3,(H,21,23,24);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);2-6H,7H2,(H,11,12);1-5H;1-4H2;2-3H2
InChIKeyUILFQWWBLCMTAM-UHFFFAOYSA-N
MW1469.13 g/mol
LogP12.66
Rot. Bonds16

About 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate (PubChem CID 167672565) has the molecular formula C76H86ClN23O7 and a molecular weight of 1469.13 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate.

Molecular Properties

Compound Name4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate
PubChem CID167672565
Molecular FormulaC76H86ClN23O7
Molecular Weight1469.13 g/mol
Exact Mass1467.68
IUPAC Name4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate
SMILESC1CCOC1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC#N)n2)cn1.O=C(Cl)Oc1ccccc1.[C-]#[N+]CN.[C-]#[N+]CNC(=O)Oc1ccccc1
InChIInChI=1S/2C19H21N7O.C16H19N5.C9H8N2O2.C7H5ClO2.C4H8O.C2H4N2/c2*1-25-12-14(11-22-25)23-19-21-8-6-17(24-19)13-9-15-4-5-16(10-13)26(15)18(27)3-2-7-20;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;1-10-7-11-9(12)13-8-5-3-2-4-6-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1;1-4-2-3/h2*6,8-9,11-12,15-16H,2-5,10H2,1H3,(H,21,23,24);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);2-6H,7H2,(H,11,12);1-5H;1-4H2;2-3H2
InChIKeyUILFQWWBLCMTAM-UHFFFAOYSA-N
XLogP12.66
TPSA363.69 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.13
LogP ≤ 512.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate with MolForge

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Related Compounds

4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)
CID 167632112
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate
CID 167664053
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride
CID 167670838
4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
CID 167674304
1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
CID 167694724
4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
CID 167705294

Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate?
The IUPAC name of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate (CID 167672565) is 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate.
What is the SMILES notation for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate?
The canonical SMILES for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate is C1CCOC1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)C4)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC#N)n2)cn1.Cn1cc(Nc2nccc(C3=CC4CCC(C3)N4C(=O)CCC#N)n2)cn1.O=C(Cl)Oc1ccccc1.[C-]#[N+]CN.[C-]#[N+]CNC(=O)Oc1ccccc1.
What is the InChIKey of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate?
The InChIKey is UILFQWWBLCMTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21N7O.C16H19N5.C9H8N2O2.C7H5ClO2.C4H8O.C2H4N2/c2*1-25-12-14(11-22-25)23-19-21-8-6-17(24-19)13-9-15-4-5-16(10-13)26(15)18(27)3-2-7-20;1-21-10-14(9-18-21)19-16-17-5-4-15(20-16)13-7-11-2-3-12(6-11)8-13;1-10-7-11-9(12)13-8-5-3-2-4-6-8;8-7(9)10-6-4-2-1-3-5-6;1-2-4-5-3-1;1-4-2-3/h2*6,8-9,11-12,15-16H,2-5,10H2,1H3,(H,21,23,24);4-5,7,9-12H,2-3,6,8H2,1H3,(H,17,19,20);2-6H,7H2,(H,11,12);1-5H;1-4H2;2-3H2.
What are the key properties of 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate?
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate has a molecular weight of 1469.13 g/mol, XLogP of 12.66, 16 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate is sourced from PubChem (CID 167672565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).