1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one

C32H38ClFN8OS — CID 164664461

IUPAC1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)CCS)C4)nc(NC3CCN(C)CC3)nc2c1F
InChIInChI=1S/C32H38ClFN8OS/c1-19-3-4-24-22(16-35-39-24)26(19)27-23(33)15-21-29(28(27)34)37-31(36-20-5-10-40(2)11-6-20)38-30(21)41-12-8-32(9-13-41)17-42(18-32)25(43)7-14-44/h3-4,15-16,20,44H,5-14,17-18H2,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyLOMKREDGEZQPQG-UHFFFAOYSA-N
MW637.23 g/mol
LogP5.53
Rot. Bonds6

About 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one

1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one (PubChem CID 164664461) has the molecular formula C32H38ClFN8OS and a molecular weight of 637.23 g/mol. Its IUPAC name is 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one
PubChem CID164664461
Molecular FormulaC32H38ClFN8OS
Molecular Weight637.23 g/mol
Exact Mass636.26
IUPAC Name1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one
SMILESCc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)CCS)C4)nc(NC3CCN(C)CC3)nc2c1F
InChIInChI=1S/C32H38ClFN8OS/c1-19-3-4-24-22(16-35-39-24)26(19)27-23(33)15-21-29(28(27)34)37-31(36-20-5-10-40(2)11-6-20)38-30(21)41-12-8-32(9-13-41)17-42(18-32)25(43)7-14-44/h3-4,15-16,20,44H,5-14,17-18H2,1-2H3,(H,35,39)(H,36,37,38)
InChIKeyLOMKREDGEZQPQG-UHFFFAOYSA-N
XLogP5.53
TPSA93.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.23
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one (CID 164664461) is 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one is Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCC4(CC3)CN(C(=O)CCS)C4)nc(NC3CCN(C)CC3)nc2c1F.
What is the InChIKey of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one?
The InChIKey is LOMKREDGEZQPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN8OS/c1-19-3-4-24-22(16-35-39-24)26(19)27-23(33)15-21-29(28(27)34)37-31(36-20-5-10-40(2)11-6-20)38-30(21)41-12-8-32(9-13-41)17-42(18-32)25(43)7-14-44/h3-4,15-16,20,44H,5-14,17-18H2,1-2H3,(H,35,39)(H,36,37,38).
What are the key properties of 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one?
1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one has a molecular weight of 637.23 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 164664461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).