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

C25H22ClFN8O — CID 58876737

IUPACN-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cccnc4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H22ClFN8O/c26-22-12-18(5-6-21(22)17-2-1-7-28-13-17)32-20-4-3-19(29-14-20)15-31-34-25-30-16-23(27)24(33-25)35-8-10-36-11-9-35/h1-7,12-16,32H,8-11H2,(H,30,33,34)/b31-15+
InChIKeyZFBRPNOEVCPHIA-IBBHUPRXSA-N
MW504.96 g/mol
LogP4.75
Rot. Bonds7

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

N-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876737) has the molecular formula C25H22ClFN8O and a molecular weight of 504.96 g/mol. Its IUPAC name is N-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876737
Molecular FormulaC25H22ClFN8O
Molecular Weight504.96 g/mol
Exact Mass504.16
IUPAC NameN-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cccnc4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H22ClFN8O/c26-22-12-18(5-6-21(22)17-2-1-7-28-13-17)32-20-4-3-19(29-14-20)15-31-34-25-30-16-23(27)24(33-25)35-8-10-36-11-9-35/h1-7,12-16,32H,8-11H2,(H,30,33,34)/b31-15+
InChIKeyZFBRPNOEVCPHIA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876737) is N-[(E)-[5-(3-chloro-4-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-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4cccnc4)c(Cl)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is ZFBRPNOEVCPHIA-IBBHUPRXSA-N. The full InChI is InChI=1S/C25H22ClFN8O/c26-22-12-18(5-6-21(22)17-2-1-7-28-13-17)32-20-4-3-19(29-14-20)15-31-34-25-30-16-23(27)24(33-25)35-8-10-36-11-9-35/h1-7,12-16,32H,8-11H2,(H,30,33,34)/b31-15+.
What are the key properties of N-[(E)-[5-(3-chloro-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(3-chloro-4-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-4-pyridin-3-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).