2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

C23H22FN7O — CID 163404162

IUPAC2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(F)cc(N5CCOCC5)c4)n3)cnnc12
InChIInChI=1S/C23H22FN7O/c1-15-3-2-4-19-20(14-26-30-22(15)19)28-21-5-6-25-23(29-21)27-17-11-16(24)12-18(13-17)31-7-9-32-10-8-31/h2-6,11-14H,7-10H2,1H3,(H2,25,27,28,29,30)
InChIKeyULPDRBAXOLZFGI-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.19
Rot. Bonds5

About 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine

2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (PubChem CID 163404162) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
PubChem CID163404162
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cccc2c(Nc3ccnc(Nc4cc(F)cc(N5CCOCC5)c4)n3)cnnc12
InChIInChI=1S/C23H22FN7O/c1-15-3-2-4-19-20(14-26-30-22(15)19)28-21-5-6-25-23(29-21)27-17-11-16(24)12-18(13-17)31-7-9-32-10-8-31/h2-6,11-14H,7-10H2,1H3,(H2,25,27,28,29,30)
InChIKeyULPDRBAXOLZFGI-UHFFFAOYSA-N
XLogP4.19
TPSA88.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine (CID 163404162) is 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is Cc1cccc2c(Nc3ccnc(Nc4cc(F)cc(N5CCOCC5)c4)n3)cnnc12.
What is the InChIKey of 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is ULPDRBAXOLZFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-15-3-2-4-19-20(14-26-30-22(15)19)28-21-5-6-25-23(29-21)27-17-11-16(24)12-18(13-17)31-7-9-32-10-8-31/h2-6,11-14H,7-10H2,1H3,(H2,25,27,28,29,30).
What are the key properties of 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine?
2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 431.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluoro-5-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163404162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).