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 122601871

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(NCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H36ClFN8O/c1-3-26(43)41-12-14-42(15-13-41)31-22-16-24(33)28(27-19(2)4-7-25-23(27)18-36-39-25)29(34)30(22)37-32(38-31)35-17-20-8-10-40(11-9-20)21-5-6-21/h3-4,7,16,18,20-21H,1,5-6,8-15,17H2,2H3,(H,36,39)(H,35,37,38)
InChIKeyAGSUPGYWWYEESP-UHFFFAOYSA-N
MW603.15 g/mol
LogP5.39
Rot. Bonds7

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 122601871) 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 CID122601871
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(NCC3CCN(C4CC4)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C32H36ClFN8O/c1-3-26(43)41-12-14-42(15-13-41)31-22-16-24(33)28(27-19(2)4-7-25-23(27)18-36-39-25)29(34)30(22)37-32(38-31)35-17-20-8-10-40(11-9-20)21-5-6-21/h3-4,7,16,18,20-21H,1,5-6,8-15,17H2,2H3,(H,36,39)(H,35,37,38)
InChIKeyAGSUPGYWWYEESP-UHFFFAOYSA-N
XLogP5.39
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.15
LogP ≤ 55.39
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)methylamino]-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)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 122601871) 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(NCC3CCN(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 AGSUPGYWWYEESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClFN8O/c1-3-26(43)41-12-14-42(15-13-41)31-22-16-24(33)28(27-19(2)4-7-25-23(27)18-36-39-25)29(34)30(22)37-32(38-31)35-17-20-8-10-40(11-9-20)21-5-6-21/h3-4,7,16,18,20-21H,1,5-6,8-15,17H2,2H3,(H,36,39)(H,35,37,38).
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 5.39, 7 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)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 122601871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).