N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C25H22ClFN8O — CID 58876887

IUPACN-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4cccnc4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H22ClFN8O/c26-19-10-18(17-2-1-5-28-13-17)11-22(12-19)32-21-4-3-20(29-14-21)15-31-34-25-30-16-23(27)24(33-25)35-6-8-36-9-7-35/h1-5,10-16,32H,6-9H2,(H,30,33,34)/b31-15+
InChIKeyFZPTUQNXDDJTFL-IBBHUPRXSA-N
MW504.96 g/mol
LogP4.75
Rot. Bonds7

About N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876887) has the molecular formula C25H22ClFN8O and a molecular weight of 504.96 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876887
Molecular FormulaC25H22ClFN8O
Molecular Weight504.96 g/mol
Exact Mass504.16
IUPAC NameN-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4cccnc4)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H22ClFN8O/c26-19-10-18(17-2-1-5-28-13-17)11-22(12-19)32-21-4-3-20(29-14-21)15-31-34-25-30-16-23(27)24(33-25)35-6-8-36-9-7-35/h1-5,10-16,32H,6-9H2,(H,30,33,34)/b31-15+
InChIKeyFZPTUQNXDDJTFL-IBBHUPRXSA-N
XLogP4.75
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-amine
CID 19689599
5-(3-Chloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381673
N-[6-(6-amino-4-chloro-3-pyridinyl)-2-(4-morpholinyl)-4-pyrimidinyl]-3-quinolinamine
CID 59507663
7-chloro-N-[4-fluoro-3-[[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]phenyl]quinolin-4-amine
CID 117827421
2-N-(3-chloro-4-fluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494015
US20240018122, Example 117
CID 168072344
US20240018122, Example 78
CID 168072404
5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
CID 11112897
5-(4-Chlorophenyl)-6-(5-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 44423521
1-(4-Chloro-3-pyridin-3-ylphenyl)-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145955821
1-(4-Chloro-3-pyridin-4-ylphenyl)-3-[4-(2,6-dimorpholin-4-ylpyrimidin-4-yl)phenyl]urea
CID 145959468
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155527525

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876887) is N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3cc(Cl)cc(-c4cccnc4)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is FZPTUQNXDDJTFL-IBBHUPRXSA-N. The full InChI is InChI=1S/C25H22ClFN8O/c26-19-10-18(17-2-1-5-28-13-17)11-22(12-19)32-21-4-3-20(29-14-21)15-31-34-25-30-16-23(27)24(33-25)35-6-8-36-9-7-35/h1-5,10-16,32H,6-9H2,(H,30,33,34)/b31-15+.
What are the key properties of N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 504.96 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-chloro-5-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).