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

C33H34ClFN8O2 — CID 153292252

IUPAC4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C33H34ClFN8O2/c1-19(2)26-31(27(20(3)4)39-18-38-26)43-32-22(17-23(34)28(40-32)21-9-6-7-10-24(21)35)30(29(37-5)33(43)45)42-15-13-41(14-16-42)25(44)11-8-12-36/h6-11,17-20H,12-16,36H2,1-4H3/b11-8+
InChIKeyRHWURGYUYRDXSZ-DHZHZOJOSA-N
MW629.14 g/mol
LogP5.60
Rot. Bonds7

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

4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one (PubChem CID 153292252) has the molecular formula C33H34ClFN8O2 and a molecular weight of 629.14 g/mol. Its IUPAC name is 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one
PubChem CID153292252
Molecular FormulaC33H34ClFN8O2
Molecular Weight629.14 g/mol
Exact Mass628.25
IUPAC Name4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one
SMILES[C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C33H34ClFN8O2/c1-19(2)26-31(27(20(3)4)39-18-38-26)43-32-22(17-23(34)28(40-32)21-9-6-7-10-24(21)35)30(29(37-5)33(43)45)42-15-13-41(14-16-42)25(44)11-8-12-36/h6-11,17-20H,12-16,36H2,1-4H3/b11-8+
InChIKeyRHWURGYUYRDXSZ-DHZHZOJOSA-N
XLogP5.60
TPSA114.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.14
LogP ≤ 55.60
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 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one?
The IUPAC name of 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one (CID 153292252) is 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one?
The canonical SMILES for 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one is [C-]#[N+]c1c(N2CCN(C(=O)/C=C/CN)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.
What is the InChIKey of 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one?
The InChIKey is RHWURGYUYRDXSZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C33H34ClFN8O2/c1-19(2)26-31(27(20(3)4)39-18-38-26)43-32-22(17-23(34)28(40-32)21-9-6-7-10-24(21)35)30(29(37-5)33(43)45)42-15-13-41(14-16-42)25(44)11-8-12-36/h6-11,17-20H,12-16,36H2,1-4H3/b11-8+.
What are the key properties of 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one?
4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one has a molecular weight of 629.14 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-aminobut-2-enoyl]piperazin-1-yl]-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-3-isocyano-1,8-naphthyridin-2-one is sourced from PubChem (CID 153292252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).