1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C32H36ClFN8O — CID 145314725

IUPAC1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClFN8O/c1-4-25(43)42-14-13-41(17-19(42)3)31-23-15-24(33)27(26-18(2)5-6-20-16-35-39-29(20)26)28(34)30(23)37-32(38-31)36-21-9-11-40(12-10-21)22-7-8-22/h4-6,15-16,19,21-22H,1,7-14,17H2,2-3H3,(H,35,39)(H,36,37,38)/t19-/m1/s1
InChIKeyDCPDACDKOVODIY-LJQANCHMSA-N
MW603.15 g/mol
LogP5.54
Rot. Bonds6

About 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 145314725) has the molecular formula C32H36ClFN8O and a molecular weight of 603.15 g/mol. Its IUPAC name is 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID145314725
Molecular FormulaC32H36ClFN8O
Molecular Weight603.15 g/mol
Exact Mass602.27
IUPAC Name1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClFN8O/c1-4-25(43)42-14-13-41(17-19(42)3)31-23-15-24(33)27(26-18(2)5-6-20-16-35-39-29(20)26)28(34)30(23)37-32(38-31)36-21-9-11-40(12-10-21)22-7-8-22/h4-6,15-16,19,21-22H,1,7-14,17H2,2-3H3,(H,35,39)(H,36,37,38)/t19-/m1/s1
InChIKeyDCPDACDKOVODIY-LJQANCHMSA-N
XLogP5.54
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.15
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 145314725) is 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5cn[nH]c45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DCPDACDKOVODIY-LJQANCHMSA-N. The full InChI is InChI=1S/C32H36ClFN8O/c1-4-25(43)42-14-13-41(17-19(42)3)31-23-15-24(33)27(26-18(2)5-6-20-16-35-39-29(20)26)28(34)30(23)37-32(38-31)36-21-9-11-40(12-10-21)22-7-8-22/h4-6,15-16,19,21-22H,1,7-14,17H2,2-3H3,(H,35,39)(H,36,37,38)/t19-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 603.15 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(6-methyl-1H-indazol-7-yl)quinazolin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145314725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).