5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine

C18H17ClFN7O — CID 68647409

IUPAC5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
SMILESNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)cn1
InChIInChI=1S/C18H17ClFN7O/c19-14-7-12(1-2-15(14)20)25-18-24-10-13(11-8-22-17(21)23-9-11)16(26-18)27-3-5-28-6-4-27/h1-2,7-10H,3-6H2,(H2,21,22,23)(H,24,25,26)
InChIKeyBANOLNWONWZPFF-UHFFFAOYSA-N
MW401.83 g/mol
LogP2.89
Rot. Bonds4

About 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine

5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 68647409) has the molecular formula C18H17ClFN7O and a molecular weight of 401.83 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID68647409
Molecular FormulaC18H17ClFN7O
Molecular Weight401.83 g/mol
Exact Mass401.12
IUPAC Name5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
SMILESNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)cn1
InChIInChI=1S/C18H17ClFN7O/c19-14-7-12(1-2-15(14)20)25-18-24-10-13(11-8-22-17(21)23-9-11)16(26-18)27-3-5-28-6-4-27/h1-2,7-10H,3-6H2,(H2,21,22,23)(H,24,25,26)
InChIKeyBANOLNWONWZPFF-UHFFFAOYSA-N
XLogP2.89
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine (CID 68647409) is 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine is Nc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCOCC2)cn1.
What is the InChIKey of 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is BANOLNWONWZPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O/c19-14-7-12(1-2-15(14)20)25-18-24-10-13(11-8-22-17(21)23-9-11)16(26-18)27-3-5-28-6-4-27/h1-2,7-10H,3-6H2,(H2,21,22,23)(H,24,25,26).
What are the key properties of 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine?
5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 401.83 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 68647409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).