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

C29H32ClFN8O — CID 118019085

IUPAC1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C29H32ClFN8O/c1-4-23(40)38-11-13-39(14-12-38)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-32-36-22)26(31)27(19)34-29(35-28)33-18-7-9-37(3)10-8-18/h4-6,15-16,18H,1,7-14H2,2-3H3,(H,32,36)(H,33,34,35)
InChIKeyHKNSISVRNYUYFR-UHFFFAOYSA-N
MW563.08 g/mol
LogP4.61
Rot. Bonds5

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

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019085) has the molecular formula C29H32ClFN8O and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019085
Molecular FormulaC29H32ClFN8O
Molecular Weight563.08 g/mol
Exact Mass562.24
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C29H32ClFN8O/c1-4-23(40)38-11-13-39(14-12-38)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-32-36-22)26(31)27(19)34-29(35-28)33-18-7-9-37(3)10-8-18/h4-6,15-16,18H,1,7-14H2,2-3H3,(H,32,36)(H,33,34,35)
InChIKeyHKNSISVRNYUYFR-UHFFFAOYSA-N
XLogP4.61
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.08
LogP ≤ 54.61
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-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019085) is 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CCN(C)CC3)nc3c(F)c(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HKNSISVRNYUYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN8O/c1-4-23(40)38-11-13-39(14-12-38)28-19-15-21(30)25(24-17(2)5-6-22-20(24)16-32-36-22)26(31)27(19)34-29(35-28)33-18-7-9-37(3)10-8-18/h4-6,15-16,18H,1,7-14H2,2-3H3,(H,32,36)(H,33,34,35).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 563.08 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpiperidin-4-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).