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

C31H34ClFN8O — CID 122601927

IUPAC1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-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(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H34ClFN8O/c1-3-25(42)40-12-14-41(15-13-40)30-21-16-23(32)27(26-18(2)4-7-24-22(26)17-34-38-24)28(33)29(21)36-31(37-30)35-19-8-10-39(11-9-19)20-5-6-20/h3-4,7,16-17,19-20H,1,5-6,8-15H2,2H3,(H,34,38)(H,35,36,37)
InChIKeyUIEKMFXAAPJYAO-UHFFFAOYSA-N
MW589.12 g/mol
LogP5.15
Rot. Bonds6

About 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-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)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122601927) has the molecular formula C31H34ClFN8O and a molecular weight of 589.12 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-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)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122601927
Molecular FormulaC31H34ClFN8O
Molecular Weight589.12 g/mol
Exact Mass588.25
IUPAC Name1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-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(NC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C31H34ClFN8O/c1-3-25(42)40-12-14-41(15-13-40)30-21-16-23(32)27(26-18(2)4-7-24-22(26)17-34-38-24)28(33)29(21)36-31(37-30)35-19-8-10-39(11-9-19)20-5-6-20/h3-4,7,16-17,19-20H,1,5-6,8-15H2,2H3,(H,34,38)(H,35,36,37)
InChIKeyUIEKMFXAAPJYAO-UHFFFAOYSA-N
XLogP5.15
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.12
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-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)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122601927) is 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-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)amino]-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)amino]-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(NC3CCN(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)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UIEKMFXAAPJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN8O/c1-3-25(42)40-12-14-41(15-13-40)30-21-16-23(32)27(26-18(2)4-7-24-22(26)17-34-38-24)28(33)29(21)36-31(37-30)35-19-8-10-39(11-9-19)20-5-6-20/h3-4,7,16-17,19-20H,1,5-6,8-15H2,2H3,(H,34,38)(H,35,36,37).
What are the key properties of 1-[4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-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)amino]-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 589.12 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 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)amino]-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 122601927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).