7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

C32H32ClFN8O2 — CID 151587420

IUPAC7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C32H32ClFN8O2/c1-6-24(43)40-10-12-41(13-11-40)29-19-14-21(33)28(25-22(34)8-7-9-23(25)36)39-31(19)42(32(44)20(29)15-35)30-26(17(2)3)37-16-38-27(30)18(4)5/h6-9,14,16-18H,1,10-13,36H2,2-5H3
InChIKeyQHUBNSPYEJDRRB-UHFFFAOYSA-N
MW615.11 g/mol
LogP5.17
Rot. Bonds6

About 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 151587420) has the molecular formula C32H32ClFN8O2 and a molecular weight of 615.11 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
PubChem CID151587420
Molecular FormulaC32H32ClFN8O2
Molecular Weight615.11 g/mol
Exact Mass614.23
IUPAC Name7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C32H32ClFN8O2/c1-6-24(43)40-10-12-41(13-11-40)29-19-14-21(33)28(25-22(34)8-7-9-23(25)36)39-31(19)42(32(44)20(29)15-35)30-26(17(2)3)37-16-38-27(30)18(4)5/h6-9,14,16-18H,1,10-13,36H2,2-5H3
InChIKeyQHUBNSPYEJDRRB-UHFFFAOYSA-N
XLogP5.17
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.11
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 151587420) is 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The InChIKey is QHUBNSPYEJDRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN8O2/c1-6-24(43)40-10-12-41(13-11-40)29-19-14-21(33)28(25-22(34)8-7-9-23(25)36)39-31(19)42(32(44)20(29)15-35)30-26(17(2)3)37-16-38-27(30)18(4)5/h6-9,14,16-18H,1,10-13,36H2,2-5H3.
What are the key properties of 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 615.11 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 151587420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).