1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C34H37ClFN5O — CID 146235235

IUPAC1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C34H37ClFN5O/c1-7-30(42)40-16-17-41(22(4)19-40)34-26-18-27(35)32(25-14-10-11-15-28(25)36)38-33(26)31(29(37-34)20-39(5)6)24-13-9-8-12-23(24)21(2)3/h7-15,18,21-22H,1,16-17,19-20H2,2-6H3/t22-/m0/s1
InChIKeyGREAFOUUTYAEQA-QFIPXVFZSA-N
MW586.16 g/mol
LogP7.16
Rot. Bonds7

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

1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146235235) has the molecular formula C34H37ClFN5O and a molecular weight of 586.16 g/mol. Its IUPAC name is 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID146235235
Molecular FormulaC34H37ClFN5O
Molecular Weight586.16 g/mol
Exact Mass585.27
IUPAC Name1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C34H37ClFN5O/c1-7-30(42)40-16-17-41(22(4)19-40)34-26-18-27(35)32(25-14-10-11-15-28(25)36)38-33(26)31(29(37-34)20-39(5)6)24-13-9-8-12-23(24)21(2)3/h7-15,18,21-22H,1,16-17,19-20H2,2-6H3/t22-/m0/s1
InChIKeyGREAFOUUTYAEQA-QFIPXVFZSA-N
XLogP7.16
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.16
LogP ≤ 57.16
H-Bond Donors ≤ 50
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-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 146235235) is 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is GREAFOUUTYAEQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H37ClFN5O/c1-7-30(42)40-16-17-41(22(4)19-40)34-26-18-27(35)32(25-14-10-11-15-28(25)36)38-33(26)31(29(37-34)20-39(5)6)24-13-9-8-12-23(24)21(2)3/h7-15,18,21-22H,1,16-17,19-20H2,2-6H3/t22-/m0/s1.
What are the key properties of 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 586.16 g/mol, XLogP of 7.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).