CID 88934781

C32H40BN7O4S — CID 88934781

IUPAC—
SMILES[B]CC(=O)N1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4c(C)[nH]nc4n3)cc2C)CC1
InChIInChI=1S/C32H40BN7O4S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)28(41)17-33)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H3,34,35,36,37,38,39)
InChIKeyAMPPPYIABAYGFU-UHFFFAOYSA-N
MW629.60 g/mol
LogP5.72
Rot. Bonds10

About CID 88934781

CID 88934781 (PubChem CID 88934781) has the molecular formula C32H40BN7O4S and a molecular weight of 629.60 g/mol.

Molecular Properties

Compound NameCID 88934781
PubChem CID88934781
Molecular FormulaC32H40BN7O4S
Molecular Weight629.60 g/mol
Exact Mass629.30
IUPAC Name—
SMILES[B]CC(=O)N1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4c(C)[nH]nc4n3)cc2C)CC1
InChIInChI=1S/C32H40BN7O4S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)28(41)17-33)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H3,34,35,36,37,38,39)
InChIKeyAMPPPYIABAYGFU-UHFFFAOYSA-N
XLogP5.72
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-(2-methylpropyl)phenyl]piperidin-1-yl]-2-piperidin-1-ylethanone
CID 70961485
1-(azetidin-1-yl)-3-[4-[6-methyl-2-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-3-propan-2-yloxyphenyl]piperidin-1-yl]propan-1-one
CID 67224736
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine
CID 159489661
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
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
2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25159747
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
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-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219

Frequently Asked Questions

What is the IUPAC name of CID 88934781?
The IUPAC name of CID 88934781 (CID 88934781) is not available.
What is the SMILES notation for CID 88934781?
The canonical SMILES for CID 88934781 is [B]CC(=O)N1CCC(c2cc(OC(C)C)c(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4c(C)[nH]nc4n3)cc2C)CC1.
What is the InChIKey of CID 88934781?
The InChIKey is AMPPPYIABAYGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BN7O4S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)28(41)17-33)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H3,34,35,36,37,38,39).
What are the key properties of CID 88934781?
CID 88934781 has a molecular weight of 629.60 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88934781 is sourced from PubChem (CID 88934781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).