N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C25H25ClFN9O — CID 143471132

IUPACN-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESC=C/C=C(C(\Cl)=C/CNc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1)/c1ccncn1
InChIInChI=1S/C25H25ClFN9O/c1-2-3-20(23-7-8-28-17-32-23)21(26)6-9-29-18-4-5-19(30-14-18)15-33-35-25-31-16-22(27)24(34-25)36-10-12-37-13-11-36/h2-8,14-17,29H,1,9-13H2,(H,31,34,35)/b20-3+,21-6+,33-15+
InChIKeyNNMWJGXNIZXDGL-KRBAOECNSA-N
MW521.99 g/mol
LogP3.89
Rot. Bonds10

About N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 143471132) has the molecular formula C25H25ClFN9O and a molecular weight of 521.99 g/mol. Its IUPAC name is N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID143471132
Molecular FormulaC25H25ClFN9O
Molecular Weight521.99 g/mol
Exact Mass521.19
IUPAC NameN-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESC=C/C=C(C(\Cl)=C/CNc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1)/c1ccncn1
InChIInChI=1S/C25H25ClFN9O/c1-2-3-20(23-7-8-28-17-32-23)21(26)6-9-29-18-4-5-19(30-14-18)15-33-35-25-31-16-22(27)24(34-25)36-10-12-37-13-11-36/h2-8,14-17,29H,1,9-13H2,(H,31,34,35)/b20-3+,21-6+,33-15+
InChIKeyNNMWJGXNIZXDGL-KRBAOECNSA-N
XLogP3.89
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.99
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 143471132) is N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is C=C/C=C(C(\Cl)=C/CNc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1)/c1ccncn1.
What is the InChIKey of N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is NNMWJGXNIZXDGL-KRBAOECNSA-N. The full InChI is InChI=1S/C25H25ClFN9O/c1-2-3-20(23-7-8-28-17-32-23)21(26)6-9-29-18-4-5-19(30-14-18)15-33-35-25-31-16-22(27)24(34-25)36-10-12-37-13-11-36/h2-8,14-17,29H,1,9-13H2,(H,31,34,35)/b20-3+,21-6+,33-15+.
What are the key properties of N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 521.99 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[[(2E,4Z)-3-chloro-4-pyrimidin-4-ylhepta-2,4,6-trienyl]amino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 143471132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).