4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C22H23FN6O2 — CID 44561516

IUPAC4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN6O2/c23-16-3-1-15(2-4-16)13-25-21-19(20(24)30)14-26-22(28-21)27-17-5-7-18(8-6-17)29-9-11-31-12-10-29/h1-8,14H,9-13H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyZSIMLEVZUADSMA-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.91
Rot. Bonds7

About 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561516) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561516
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C22H23FN6O2/c23-16-3-1-15(2-4-16)13-25-21-19(20(24)30)14-26-22(28-21)27-17-5-7-18(8-6-17)29-9-11-31-12-10-29/h1-8,14H,9-13H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyZSIMLEVZUADSMA-UHFFFAOYSA-N
XLogP2.91
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

Momelotinib
CID 25062766
Prt-060318
CID 11493841
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
3-Pyridinecarboxamide, 2-(4-morpholinyl)-N-phenyl-
CID 714698
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
Pyrido[2,3-d]pyrimidin-7-one 2
CID 5330331
Pyrido[2,3-d]pyrimidin-7-one 7
CID 5330335
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
Mrt-67307
CID 44464263
N-{3-[(5-cyclopropyl-2-{[4-(morpholin-4-yl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide
CID 44465558

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 44561516) is 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCOCC3)cc2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is ZSIMLEVZUADSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c23-16-3-1-15(2-4-16)13-25-21-19(20(24)30)14-26-22(28-21)27-17-5-7-18(8-6-17)29-9-11-31-12-10-29/h1-8,14H,9-13H2,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).