4-[4-[(E)-4-(tert-butylamino)but-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

C37H42ClFN8O2 — CID 153292264

IUPAC4-[4-[(E)-4-(tert-butylamino)but-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/CNC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C37H42ClFN8O2/c1-22(2)29-34(30(23(3)4)42-21-41-29)47-35-25(20-26(38)31(44-35)24-12-9-10-13-27(24)39)33(32(40-8)36(47)49)46-18-16-45(17-19-46)28(48)14-11-15-43-37(5,6)7/h9-14,20-23,43H,15-19H2,1-7H3/b14-11+
InChIKeyGXDIYCHPVXMLEP-SDNWHVSQSA-N
MW685.25 g/mol
LogP7.03
Rot. Bonds8

About 4-[4-[(E)-4-(tert-butylamino)but-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-(tert-butylamino)but-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 153292264) has the molecular formula C37H42ClFN8O2 and a molecular weight of 685.25 g/mol. Its IUPAC name is 4-[4-[(E)-4-(tert-butylamino)but-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-(tert-butylamino)but-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 CID153292264
Molecular FormulaC37H42ClFN8O2
Molecular Weight685.25 g/mol
Exact Mass684.31
IUPAC Name4-[4-[(E)-4-(tert-butylamino)but-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/CNC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O
InChIInChI=1S/C37H42ClFN8O2/c1-22(2)29-34(30(23(3)4)42-21-41-29)47-35-25(20-26(38)31(44-35)24-12-9-10-13-27(24)39)33(32(40-8)36(47)49)46-18-16-45(17-19-46)28(48)14-11-15-43-37(5,6)7/h9-14,20-23,43H,15-19H2,1-7H3/b14-11+
InChIKeyGXDIYCHPVXMLEP-SDNWHVSQSA-N
XLogP7.03
TPSA100.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.25
LogP ≤ 57.03
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-(tert-butylamino)but-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-(tert-butylamino)but-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 153292264) is 4-[4-[(E)-4-(tert-butylamino)but-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-(tert-butylamino)but-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-(tert-butylamino)but-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/CNC(C)(C)C)CC2)c2cc(Cl)c(-c3ccccc3F)nc2n(-c2c(C(C)C)ncnc2C(C)C)c1=O.
What is the InChIKey of 4-[4-[(E)-4-(tert-butylamino)but-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 GXDIYCHPVXMLEP-SDNWHVSQSA-N. The full InChI is InChI=1S/C37H42ClFN8O2/c1-22(2)29-34(30(23(3)4)42-21-41-29)47-35-25(20-26(38)31(44-35)24-12-9-10-13-27(24)39)33(32(40-8)36(47)49)46-18-16-45(17-19-46)28(48)14-11-15-43-37(5,6)7/h9-14,20-23,43H,15-19H2,1-7H3/b14-11+.
What are the key properties of 4-[4-[(E)-4-(tert-butylamino)but-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-(tert-butylamino)but-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 685.25 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-(tert-butylamino)but-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 153292264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).