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

C33H35ClFN5O — CID 146235244

IUPAC1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C33H35ClFN5O/c1-6-29(41)39-15-17-40(18-16-39)33-25-19-26(34)31(24-13-9-10-14-27(24)35)37-32(25)30(28(36-33)20-38(4)5)23-12-8-7-11-22(23)21(2)3/h6-14,19,21H,1,15-18,20H2,2-5H3
InChIKeyBEOFFMDGKOKKQY-UHFFFAOYSA-N
MW572.13 g/mol
LogP6.78
Rot. Bonds7

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

1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146235244) has the molecular formula C33H35ClFN5O and a molecular weight of 572.13 g/mol. Its IUPAC name is 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146235244
Molecular FormulaC33H35ClFN5O
Molecular Weight572.13 g/mol
Exact Mass571.25
IUPAC Name1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CN(C)C)c(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C33H35ClFN5O/c1-6-29(41)39-15-17-40(18-16-39)33-25-19-26(34)31(24-13-9-10-14-27(24)35)37-32(25)30(28(36-33)20-38(4)5)23-12-8-7-11-22(23)21(2)3/h6-14,19,21H,1,15-18,20H2,2-5H3
InChIKeyBEOFFMDGKOKKQY-UHFFFAOYSA-N
XLogP6.78
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 56.78
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-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one (CID 146235244) is 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-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)CC1.
What is the InChIKey of 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BEOFFMDGKOKKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN5O/c1-6-29(41)39-15-17-40(18-16-39)33-25-19-26(34)31(24-13-9-10-14-27(24)35)37-32(25)30(28(36-33)20-38(4)5)23-12-8-7-11-22(23)21(2)3/h6-14,19,21H,1,15-18,20H2,2-5H3.
What are the key properties of 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 572.13 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-7-[(dimethylamino)methyl]-2-(2-fluorophenyl)-8-(2-propan-2-ylphenyl)-1,6-naphthyridin-5-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146235244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).