1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C32H36ClFN8O — CID 122601870

IUPAC1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N(C)C3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H36ClFN8O/c1-4-26(43)41-13-15-42(16-14-41)31-22-17-24(33)28(27-19(2)5-8-25-23(27)18-35-38-25)29(34)30(22)36-32(37-31)39(3)20-9-11-40(12-10-20)21-6-7-21/h4-5,8,17-18,20-21H,1,6-7,9-16H2,2-3H3,(H,35,38)
InChIKeyJDWDMMJHFLHTTF-UHFFFAOYSA-N
MW603.15 g/mol
LogP5.17
Rot. Bonds6

About 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601870) has the molecular formula C32H36ClFN8O and a molecular weight of 603.15 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122601870
Molecular FormulaC32H36ClFN8O
Molecular Weight603.15 g/mol
Exact Mass602.27
IUPAC Name1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N(C)C3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H36ClFN8O/c1-4-26(43)41-13-15-42(16-14-41)31-22-17-24(33)28(27-19(2)5-8-25-23(27)18-35-38-25)29(34)30(22)36-32(37-31)39(3)20-9-11-40(12-10-20)21-6-7-21/h4-5,8,17-18,20-21H,1,6-7,9-16H2,2-3H3,(H,35,38)
InChIKeyJDWDMMJHFLHTTF-UHFFFAOYSA-N
XLogP5.17
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.15
LogP ≤ 55.17
H-Bond Donors ≤ 51
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-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601870) is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N(C)C3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JDWDMMJHFLHTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN8O/c1-4-26(43)41-13-15-42(16-14-41)31-22-17-24(33)28(27-19(2)5-8-25-23(27)18-35-38-25)29(34)30(22)36-32(37-31)39(3)20-9-11-40(12-10-20)21-6-7-21/h4-5,8,17-18,20-21H,1,6-7,9-16H2,2-3H3,(H,35,38).
What are the key properties of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 603.15 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)-methylamino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122601870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).