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

C21H21ClFN7O — CID 58876846

IUPACN-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1Nc1ccnc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C21H21ClFN7O/c1-14-3-2-4-17(22)19(14)27-15-5-6-24-16(11-15)12-26-29-21-25-13-18(23)20(28-21)30-7-9-31-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,25,28,29)/b26-12-
InChIKeyUYXMQQQDXNJASU-ZRGSRPPYSA-N
MW441.90 g/mol
LogP4.00
Rot. Bonds6

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

N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876846) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876846
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC NameN-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cccc(Cl)c1Nc1ccnc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C21H21ClFN7O/c1-14-3-2-4-17(22)19(14)27-15-5-6-24-16(11-15)12-26-29-21-25-13-18(23)20(28-21)30-7-9-31-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,25,28,29)/b26-12-
InChIKeyUYXMQQQDXNJASU-ZRGSRPPYSA-N
XLogP4.00
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876846) is N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cccc(Cl)c1Nc1ccnc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is UYXMQQQDXNJASU-ZRGSRPPYSA-N. The full InChI is InChI=1S/C21H21ClFN7O/c1-14-3-2-4-17(22)19(14)27-15-5-6-24-16(11-15)12-26-29-21-25-13-18(23)20(28-21)30-7-9-31-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,24,27)(H,25,28,29)/b26-12-.
What are the key properties of N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 441.90 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2-chloro-6-methylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).