N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C23H21ClFN9O — CID 58877120

IUPACN-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccn[nH]4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H21ClFN9O/c24-19-11-15(3-4-18(19)21-5-6-28-32-21)30-17-2-1-16(26-12-17)13-29-33-23-27-14-20(25)22(31-23)34-7-9-35-10-8-34/h1-6,11-14,30H,7-10H2,(H,28,32)(H,27,31,33)/b29-13+
InChIKeyWPZAPRWIMUJJEL-VFLNYLIXSA-N
MW493.93 g/mol
LogP4.08
Rot. Bonds7

About N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877120) has the molecular formula C23H21ClFN9O and a molecular weight of 493.93 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877120
Molecular FormulaC23H21ClFN9O
Molecular Weight493.93 g/mol
Exact Mass493.15
IUPAC NameN-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESFc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccn[nH]4)c(Cl)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C23H21ClFN9O/c24-19-11-15(3-4-18(19)21-5-6-28-32-21)30-17-2-1-16(26-12-17)13-29-33-23-27-14-20(25)22(31-23)34-7-9-35-10-8-34/h1-6,11-14,30H,7-10H2,(H,28,32)(H,27,31,33)/b29-13+
InChIKeyWPZAPRWIMUJJEL-VFLNYLIXSA-N
XLogP4.08
TPSA116.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.93
LogP ≤ 54.08
H-Bond Donors ≤ 53
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'}

Analyze N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-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-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58877120) is N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Fc1cnc(N/N=C/c2ccc(Nc3ccc(-c4ccn[nH]4)c(Cl)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is WPZAPRWIMUJJEL-VFLNYLIXSA-N. The full InChI is InChI=1S/C23H21ClFN9O/c24-19-11-15(3-4-18(19)21-5-6-28-32-21)30-17-2-1-16(26-12-17)13-29-33-23-27-14-20(25)22(31-23)34-7-9-35-10-8-34/h1-6,11-14,30H,7-10H2,(H,28,32)(H,27,31,33)/b29-13+.
What are the key properties of N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 493.93 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-4-(1H-pyrazol-5-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).