7-(2-amino-3,5-dichloro-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

C32H30Cl3FN8O2 — CID 156785261

IUPAC7-(2-amino-3,5-dichloro-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)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIInChI=1S/C32H30Cl3FN8O2/c1-6-22(45)42-7-9-43(10-8-42)29-17-11-21(35)28(23-24(36)19(33)12-20(34)25(23)38)41-31(17)44(32(46)18(29)13-37)30-26(15(2)3)39-14-40-27(30)16(4)5/h6,11-12,14-16H,1,7-10,38H2,2-5H3
InChIKeyPXVMFIYXYKYNCY-UHFFFAOYSA-N
MW684.00 g/mol
LogP6.48
Rot. Bonds6

About 7-(2-amino-3,5-dichloro-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-3,5-dichloro-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 156785261) has the molecular formula C32H30Cl3FN8O2 and a molecular weight of 684.00 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-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-3,5-dichloro-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 CID156785261
Molecular FormulaC32H30Cl3FN8O2
Molecular Weight684.00 g/mol
Exact Mass682.15
IUPAC Name7-(2-amino-3,5-dichloro-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)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIInChI=1S/C32H30Cl3FN8O2/c1-6-22(45)42-7-9-43(10-8-42)29-17-11-21(35)28(23-24(36)19(33)12-20(34)25(23)38)41-31(17)44(32(46)18(29)13-37)30-26(15(2)3)39-14-40-27(30)16(4)5/h6,11-12,14-16H,1,7-10,38H2,2-5H3
InChIKeyPXVMFIYXYKYNCY-UHFFFAOYSA-N
XLogP6.48
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.00
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-3,5-dichloro-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-3,5-dichloro-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 156785261) is 7-(2-amino-3,5-dichloro-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-3,5-dichloro-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-3,5-dichloro-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)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1.
What is the InChIKey of 7-(2-amino-3,5-dichloro-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 PXVMFIYXYKYNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl3FN8O2/c1-6-22(45)42-7-9-43(10-8-42)29-17-11-21(35)28(23-24(36)19(33)12-20(34)25(23)38)41-31(17)44(32(46)18(29)13-37)30-26(15(2)3)39-14-40-27(30)16(4)5/h6,11-12,14-16H,1,7-10,38H2,2-5H3.
What are the key properties of 7-(2-amino-3,5-dichloro-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-3,5-dichloro-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 684.00 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3,5-dichloro-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 156785261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).