CID 156662281

C27H27BClN6O3 — CID 156662281

IUPAC—
SMILESCOc1cc(N2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3[B]C=O)n1
InChIInChI=1S/C27H27BClN6O3/c1-27(2)14-35(28-15-36)25-17(12-30)8-16(9-19(25)27)21-4-6-31-26(32-21)33-22-10-20(29)23(11-24(22)38-3)34-7-5-18(37)13-34/h4,6,8-11,15,18,37H,5,7,13-14H2,1-3H3,(H,31,32,33)
InChIKeyCWXJPJCSDGPVBF-UHFFFAOYSA-N
MW529.82 g/mol
LogP3.90
Rot. Bonds7

About CID 156662281

CID 156662281 (PubChem CID 156662281) has the molecular formula C27H27BClN6O3 and a molecular weight of 529.82 g/mol.

Molecular Properties

Compound NameCID 156662281
PubChem CID156662281
Molecular FormulaC27H27BClN6O3
Molecular Weight529.82 g/mol
Exact Mass529.19
IUPAC Name—
SMILESCOc1cc(N2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3[B]C=O)n1
InChIInChI=1S/C27H27BClN6O3/c1-27(2)14-35(28-15-36)25-17(12-30)8-16(9-19(25)27)21-4-6-31-26(32-21)33-22-10-20(29)23(11-24(22)38-3)34-7-5-18(37)13-34/h4,6,8-11,15,18,37H,5,7,13-14H2,1-3H3,(H,31,32,33)
InChIKeyCWXJPJCSDGPVBF-UHFFFAOYSA-N
XLogP3.90
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 156662347
CID 156662347
CID 156662390
CID 156662390
6-[2-(5-chloro-2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158844139
tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130270601
1-[2-chloro-4-[[4-[3-(hydroxymethyl)-3-methyl-1,2-dihydropyrrolo[2,3-b]pyridin-5-yl]pyrimidin-2-yl]amino]-5-methoxyphenyl]pyrrolidin-3-ol
CID 137400503
6-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-1,1-dimethyl-2,3-dihydroindene-4-carbonitrile
CID 158678717
CID 153472036
CID 153472036
CID 153471927
CID 153471927
5-[2-[5-chloro-4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-3,3-dimethyl-1,2-dihydroindole-7-carbonitrile
CID 130271107
CID 159265748
CID 159265748
tert-butyl 5-[2-[5-chloro-4-[(3-hydroxycyclopentyl)carbamoyl]-2-methoxyanilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
CID 130271061
methyl 2-chloro-4-[[4-(7-cyano-3,3-dimethyl-1,2-dihydroinden-5-yl)pyrimidin-2-yl]amino]-5-methoxybenzoate
CID 157441697

Frequently Asked Questions

What is the IUPAC name of CID 156662281?
The IUPAC name of CID 156662281 (CID 156662281) is not available.
What is the SMILES notation for CID 156662281?
The canonical SMILES for CID 156662281 is COc1cc(N2CCC(O)C2)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(C)CN3[B]C=O)n1.
What is the InChIKey of CID 156662281?
The InChIKey is CWXJPJCSDGPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BClN6O3/c1-27(2)14-35(28-15-36)25-17(12-30)8-16(9-19(25)27)21-4-6-31-26(32-21)33-22-10-20(29)23(11-24(22)38-3)34-7-5-18(37)13-34/h4,6,8-11,15,18,37H,5,7,13-14H2,1-3H3,(H,31,32,33).
What are the key properties of CID 156662281?
CID 156662281 has a molecular weight of 529.82 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156662281 is sourced from PubChem (CID 156662281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).