2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine

C23H20N8 — CID 11697172

IUPAC2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nccc(Nc2nc(-c3ccccc3)cc3ncnn23)n1)c1ccccc1
InChIInChI=1S/C23H20N8/c1-16(17-8-4-2-5-9-17)27-22-24-13-12-20(29-22)30-23-28-19(18-10-6-3-7-11-18)14-21-25-15-26-31(21)23/h2-16H,1H3,(H2,24,27,28,29,30)/t16-/m1/s1
InChIKeyCODKJZZLMDCGKM-MRXNPFEDSA-N
MW408.47 g/mol
LogP4.50
Rot. Bonds6

About 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine

2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine (PubChem CID 11697172) has the molecular formula C23H20N8 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
PubChem CID11697172
Molecular FormulaC23H20N8
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
SMILESC[C@@H](Nc1nccc(Nc2nc(-c3ccccc3)cc3ncnn23)n1)c1ccccc1
InChIInChI=1S/C23H20N8/c1-16(17-8-4-2-5-9-17)27-22-24-13-12-20(29-22)30-23-28-19(18-10-6-3-7-11-18)14-21-25-15-26-31(21)23/h2-16H,1H3,(H2,24,27,28,29,30)/t16-/m1/s1
InChIKeyCODKJZZLMDCGKM-MRXNPFEDSA-N
XLogP4.50
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine (CID 11697172) is 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine is C[C@@H](Nc1nccc(Nc2nc(-c3ccccc3)cc3ncnn23)n1)c1ccccc1.
What is the InChIKey of 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The InChIKey is CODKJZZLMDCGKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H20N8/c1-16(17-8-4-2-5-9-17)27-22-24-13-12-20(29-22)30-23-28-19(18-10-6-3-7-11-18)14-21-25-15-26-31(21)23/h2-16H,1H3,(H2,24,27,28,29,30)/t16-/m1/s1.
What are the key properties of 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine has a molecular weight of 408.47 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1R)-1-phenylethyl]-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11697172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).