N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine

C22H22ClFN6O — CID 135208551

IUPACN-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1-c1ccnc(/C=N\N(C)c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H22ClFN6O/c1-15-4-3-5-18(23)20(15)16-6-7-25-17(12-16)13-27-29(2)22-26-14-19(24)21(28-22)30-8-10-31-11-9-30/h3-7,12-14H,8-11H2,1-2H3/b27-13-
InChIKeyUNJNMSYCDHEIKN-WKIKZPBSSA-N
MW440.91 g/mol
LogP3.95
Rot. Bonds5

About N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine

N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 135208551) has the molecular formula C22H22ClFN6O and a molecular weight of 440.91 g/mol. Its IUPAC name is N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID135208551
Molecular FormulaC22H22ClFN6O
Molecular Weight440.91 g/mol
Exact Mass440.15
IUPAC NameN-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1-c1ccnc(/C=N\N(C)c2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C22H22ClFN6O/c1-15-4-3-5-18(23)20(15)16-6-7-25-17(12-16)13-27-29(2)22-26-14-19(24)21(28-22)30-8-10-31-11-9-30/h3-7,12-14H,8-11H2,1-2H3/b27-13-
InChIKeyUNJNMSYCDHEIKN-WKIKZPBSSA-N
XLogP3.95
TPSA66.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine (CID 135208551) is N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine is Cc1cccc(Cl)c1-c1ccnc(/C=N\N(C)c2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is UNJNMSYCDHEIKN-WKIKZPBSSA-N. The full InChI is InChI=1S/C22H22ClFN6O/c1-15-4-3-5-18(23)20(15)16-6-7-25-17(12-16)13-27-29(2)22-26-14-19(24)21(28-22)30-8-10-31-11-9-30/h3-7,12-14H,8-11H2,1-2H3/b27-13-.
What are the key properties of N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine?
N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 440.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-chloro-6-methylphenyl)-2-pyridinyl]methylideneamino]-5-fluoro-N-methyl-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 135208551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).