1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C29H27ClFN5O — CID 146235009

IUPAC1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C29H27ClFN5O/c1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2/h4-12,15,18H,1,13-14,16H2,2-3H3,(H2,32,34)/t18-/m0/s1
InChIKeyOEEZMTOORZZORW-SFHVURJKSA-N
MW516.02 g/mol
LogP5.87
Rot. Bonds4

About 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146235009) has the molecular formula C29H27ClFN5O and a molecular weight of 516.02 g/mol. Its IUPAC name is 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146235009
Molecular FormulaC29H27ClFN5O
Molecular Weight516.02 g/mol
Exact Mass515.19
IUPAC Name1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C29H27ClFN5O/c1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2/h4-12,15,18H,1,13-14,16H2,2-3H3,(H2,32,34)/t18-/m0/s1
InChIKeyOEEZMTOORZZORW-SFHVURJKSA-N
XLogP5.87
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.02
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146235009) is 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N)c(-c3ccccc3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is OEEZMTOORZZORW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H27ClFN5O/c1-4-24(37)35-13-14-36(18(3)16-35)29-21-15-22(30)26(20-11-7-8-12-23(20)31)33-27(21)25(28(32)34-29)19-10-6-5-9-17(19)2/h4-12,15,18H,1,13-14,16H2,2-3H3,(H2,32,34)/t18-/m0/s1.
What are the key properties of 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 516.02 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[7-amino-3-chloro-2-(2-fluorophenyl)-8-(2-methylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).