CID 156843447

C29H36IN6O5S- — CID 156843447

IUPAC—
SMILESC=CC(=O)N1CC2CS(=O)(=O)CC1[I-]N2c1nc(O[C@@H]2CN(C)C[C@H]2OC)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C29H36IN6O5S/c1-4-27(37)35-11-19-16-42(38,39)17-26(35)30-36(19)28-21-12-34(23-10-9-18-7-5-6-8-20(18)23)13-22(21)31-29(32-28)41-25-15-33(2)14-24(25)40-3/h4-8,19,23-26H,1,9-17H2,2-3H3/q-1/t19?,23?,24-,25-,26?/m1/s1
InChIKeyUILPPIUYVMLDLZ-ZNKNVWRLSA-N
MW707.62 g/mol
LogP-1.85
Rot. Bonds6

About CID 156843447

CID 156843447 (PubChem CID 156843447) has the molecular formula C29H36IN6O5S- and a molecular weight of 707.62 g/mol.

Molecular Properties

Compound NameCID 156843447
PubChem CID156843447
Molecular FormulaC29H36IN6O5S-
Molecular Weight707.62 g/mol
Exact Mass707.15
IUPAC Name—
SMILESC=CC(=O)N1CC2CS(=O)(=O)CC1[I-]N2c1nc(O[C@@H]2CN(C)C[C@H]2OC)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C29H36IN6O5S/c1-4-27(37)35-11-19-16-42(38,39)17-26(35)30-36(19)28-21-12-34(23-10-9-18-7-5-6-8-20(18)23)13-22(21)31-29(32-28)41-25-15-33(2)14-24(25)40-3/h4-8,19,23-26H,1,9-17H2,2-3H3/q-1/t19?,23?,24-,25-,26?/m1/s1
InChIKeyUILPPIUYVMLDLZ-ZNKNVWRLSA-N
XLogP-1.85
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.62
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

CID 156843358
CID 156843358
1-[4-[[6-(2,3-dihydro-1H-inden-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-methylamino]-3-hydroxy-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 166752863
1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-ethynylpiperazin-1-yl]prop-2-en-1-one
CID 156843783
1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-prop-2-ynylpiperazin-1-yl]prop-2-en-1-one
CID 156843708
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-(1-methylindol-7-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843244
2-[(2S)-4-[(7R)-7-(3,4-dihydro-2H-quinolin-1-yl)-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156898397
2-[(2S)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843326
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-oxo-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843534
2-[4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175291243
6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 160591863
(2R)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-2-carbonitrile
CID 166746383
2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-[3-(dimethylamino)azetidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1R)-1,2-dihydroacenaphthylen-1-yl]-2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[6-[(1S)-1,2-dihydroacenaphthylen-1-yl]-2-(1-methylpiperidin-4-yl)oxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[(2S)-4-[2-(1-methylpiperidin-4-yl)oxy-6-(naphthalen-1-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167597777

Frequently Asked Questions

What is the IUPAC name of CID 156843447?
The IUPAC name of CID 156843447 (CID 156843447) is not available.
What is the SMILES notation for CID 156843447?
The canonical SMILES for CID 156843447 is C=CC(=O)N1CC2CS(=O)(=O)CC1[I-]N2c1nc(O[C@@H]2CN(C)C[C@H]2OC)nc2c1CN(C1CCc3ccccc31)C2.
What is the InChIKey of CID 156843447?
The InChIKey is UILPPIUYVMLDLZ-ZNKNVWRLSA-N. The full InChI is InChI=1S/C29H36IN6O5S/c1-4-27(37)35-11-19-16-42(38,39)17-26(35)30-36(19)28-21-12-34(23-10-9-18-7-5-6-8-20(18)23)13-22(21)31-29(32-28)41-25-15-33(2)14-24(25)40-3/h4-8,19,23-26H,1,9-17H2,2-3H3/q-1/t19?,23?,24-,25-,26?/m1/s1.
What are the key properties of CID 156843447?
CID 156843447 has a molecular weight of 707.62 g/mol, XLogP of -1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156843447 is sourced from PubChem (CID 156843447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).