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

C36H40ClFN8O2 — CID 153292290

IUPAC6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C36H40ClFN8O2/c1-21(2)29-34(30(22(3)4)42-20-41-29)46-35-25(19-26(37)31(43-35)24-11-8-9-12-27(24)38)33(32(39-7)36(46)48)45-17-15-44(16-18-45)28(47)13-10-14-40-23(5)6/h8-13,19-23,40H,14-18H2,1-6H3/b13-10+
InChIKeyPZSWUXGUOHAKSN-JLHYYAGUSA-N
MW671.22 g/mol
LogP6.64
Rot. Bonds9

About 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(propan-2-ylamino)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-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one (PubChem CID 153292290) has the molecular formula C36H40ClFN8O2 and a molecular weight of 671.22 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-(propan-2-ylamino)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-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one
PubChem CID153292290
Molecular FormulaC36H40ClFN8O2
Molecular Weight671.22 g/mol
Exact Mass670.29
IUPAC Name6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C36H40ClFN8O2/c1-21(2)29-34(30(22(3)4)42-20-41-29)46-35-25(19-26(37)31(43-35)24-11-8-9-12-27(24)38)33(32(39-7)36(46)48)45-17-15-44(16-18-45)28(47)13-10-14-40-23(5)6/h8-13,19-23,40H,14-18H2,1-6H3/b13-10+
InChIKeyPZSWUXGUOHAKSN-JLHYYAGUSA-N
XLogP6.64
TPSA100.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.22
LogP ≤ 56.64
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'}

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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-(propan-2-ylamino)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-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one (CID 153292290) is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-4-[4-[(E)-4-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one is [C-]#[N+]c1c(N2CCN(C(=O)/C=C/CNC(C)C)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-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one?
The InChIKey is PZSWUXGUOHAKSN-JLHYYAGUSA-N. The full InChI is InChI=1S/C36H40ClFN8O2/c1-21(2)29-34(30(22(3)4)42-20-41-29)46-35-25(19-26(37)31(43-35)24-11-8-9-12-27(24)38)33(32(39-7)36(46)48)45-17-15-44(16-18-45)28(47)13-10-14-40-23(5)6/h8-13,19-23,40H,14-18H2,1-6H3/b13-10+.
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-(propan-2-ylamino)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-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one has a molecular weight of 671.22 g/mol, XLogP of 6.64, 9 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-(propan-2-ylamino)but-2-enoyl]piperazin-1-yl]-1,8-naphthyridin-2-one is sourced from PubChem (CID 153292290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).