CID 89140231

C29H33BN6O3S — CID 89140231

IUPAC—
SMILES[B]c1c[nH]c2nc(N3c4cc(C)c(C5CCNCC5)cc4OC3C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c12
InChIInChI=1S/C29H33BN6O3S/c1-16(2)40(37,38)25-8-6-5-7-22(25)33-28-26-21(30)15-32-27(26)34-29(35-28)36-18(4)39-24-14-20(17(3)13-23(24)36)19-9-11-31-12-10-19/h5-8,13-16,18-19,31H,9-12H2,1-4H3,(H2,32,33,34,35)
InChIKeyPFFWEPZKBUAFFP-UHFFFAOYSA-N
MW556.50 g/mol
LogP4.33
Rot. Bonds6

About CID 89140231

CID 89140231 (PubChem CID 89140231) has the molecular formula C29H33BN6O3S and a molecular weight of 556.50 g/mol.

Molecular Properties

Compound NameCID 89140231
PubChem CID89140231
Molecular FormulaC29H33BN6O3S
Molecular Weight556.50 g/mol
Exact Mass556.24
IUPAC Name—
SMILES[B]c1c[nH]c2nc(N3c4cc(C)c(C5CCNCC5)cc4OC3C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c12
InChIInChI=1S/C29H33BN6O3S/c1-16(2)40(37,38)25-8-6-5-7-22(25)33-28-26-21(30)15-32-27(26)34-29(35-28)36-18(4)39-24-14-20(17(3)13-23(24)36)19-9-11-31-12-10-19/h5-8,13-16,18-19,31H,9-12H2,1-4H3,(H2,32,33,34,35)
InChIKeyPFFWEPZKBUAFFP-UHFFFAOYSA-N
XLogP4.33
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.50
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
CID 122490622
6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 70961441
6-(2,5-dimethyl-6-piperidin-4-yl-2H-1,3-benzoxazol-3-yl)-3-methyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-methylmethanamine
CID 143876967
2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118964350
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 59764421
5-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67071150
1,1,1-trifluoro-3-[4-[2-methyl-4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]propan-2-ol
CID 67224746
5-(2-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 130430959
2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 158649375
5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 121260981

Frequently Asked Questions

What is the IUPAC name of CID 89140231?
The IUPAC name of CID 89140231 (CID 89140231) is not available.
What is the SMILES notation for CID 89140231?
The canonical SMILES for CID 89140231 is [B]c1c[nH]c2nc(N3c4cc(C)c(C5CCNCC5)cc4OC3C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c12.
What is the InChIKey of CID 89140231?
The InChIKey is PFFWEPZKBUAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN6O3S/c1-16(2)40(37,38)25-8-6-5-7-22(25)33-28-26-21(30)15-32-27(26)34-29(35-28)36-18(4)39-24-14-20(17(3)13-23(24)36)19-9-11-31-12-10-19/h5-8,13-16,18-19,31H,9-12H2,1-4H3,(H2,32,33,34,35).
What are the key properties of CID 89140231?
CID 89140231 has a molecular weight of 556.50 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89140231 is sourced from PubChem (CID 89140231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).