6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one

C34H36ClFN8O2 — CID 153292238

IUPAC6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C34H36ClFN8O2/c1-20(2)27-32(28(21(3)4)40-19-39-27)44-33-23(18-24(35)29(41-33)22-10-7-8-11-25(22)36)31(30(38-6)34(44)46)43-16-14-42(15-17-43)26(45)12-9-13-37-5/h7-12,18-21,37H,13-17H2,1-5H3/b12-9+
InChIKeyCTFVRSOOTMOLNI-FMIVXFBMSA-N
MW643.17 g/mol
LogP5.86
Rot. Bonds8

About 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one

6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one (PubChem CID 153292238) has the molecular formula C34H36ClFN8O2 and a molecular weight of 643.17 g/mol. Its IUPAC name is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one
PubChem CID153292238
Molecular FormulaC34H36ClFN8O2
Molecular Weight643.17 g/mol
Exact Mass642.26
IUPAC Name6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C34H36ClFN8O2/c1-20(2)27-32(28(21(3)4)40-19-39-27)44-33-23(18-24(35)29(41-33)22-10-7-8-11-25(22)36)31(30(38-6)34(44)46)43-16-14-42(15-17-43)26(45)12-9-13-37-5/h7-12,18-21,37H,13-17H2,1-5H3/b12-9+
InChIKeyCTFVRSOOTMOLNI-FMIVXFBMSA-N
XLogP5.86
TPSA100.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.17
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one?
The IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one (CID 153292238) is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one?
The canonical SMILES for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one is [C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.
What is the InChIKey of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one?
The InChIKey is CTFVRSOOTMOLNI-FMIVXFBMSA-N. The full InChI is InChI=1S/C34H36ClFN8O2/c1-20(2)27-32(28(21(3)4)40-19-39-27)44-33-23(18-24(35)29(41-33)22-10-7-8-11-25(22)36)31(30(38-6)34(44)46)43-16-14-42(15-17-43)26(45)12-9-13-37-5/h7-12,18-21,37H,13-17H2,1-5H3/b12-9+.
What are the key properties of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one?
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one has a molecular weight of 643.17 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(methylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one is sourced from PubChem (CID 153292238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).