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]propan-1-one

C32H38ClFN8O — CID 164607212

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]propan-1-one
SMILESCCC(=O)N1CC2(CCN(c3nc(NC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIInChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38)
InChIKeyWKFCQNXVPLIGKI-UHFFFAOYSA-N
MW605.16 g/mol
LogP5.62
Rot. Bonds5

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]propan-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]propan-1-one (PubChem CID 164607212) has the molecular formula C32H38ClFN8O and a molecular weight of 605.16 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]propan-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]propan-1-one
PubChem CID164607212
Molecular FormulaC32H38ClFN8O
Molecular Weight605.16 g/mol
Exact Mass604.28
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]propan-1-one
SMILESCCC(=O)N1CC2(CCN(c3nc(NC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIInChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(H,35,39)(H,36,37,38)
InChIKeyWKFCQNXVPLIGKI-UHFFFAOYSA-N
XLogP5.62
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.16
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]propan-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]propan-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]propan-1-one (CID 164607212) 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]propan-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]propan-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]propan-1-one is CCC(=O)N1CC2(CCN(c3nc(NC4CCN(C)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1.
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]propan-1-one?
The InChIKey is WKFCQNXVPLIGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClFN8O/c1-4-25(43)42-17-32(18-42)9-13-41(14-10-32)30-21-15-23(33)27(26-19(2)5-6-24-22(26)16-35-39-24)28(34)29(21)37-31(38-30)36-20-7-11-40(3)12-8-20/h5-6,15-16,20H,4,7-14,17-18H2,1-3H3,(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]propan-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]propan-1-one has a molecular weight of 605.16 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]propan-1-one is sourced from PubChem (CID 164607212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).