4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine

C25H24N8 — CID 91268750

IUPAC4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
SMILESCNc1ccnc(N(c2nc(-c3ccccc3)cc3ncnn23)[C@@H](C)Cc2ccccc2)n1
InChIInChI=1S/C25H24N8/c1-18(15-19-9-5-3-6-10-19)32(24-27-14-13-22(26-2)31-24)25-30-21(20-11-7-4-8-12-20)16-23-28-17-29-33(23)25/h3-14,16-18H,15H2,1-2H3,(H,26,27,31)/t18-/m0/s1
InChIKeyROHUFBHQHNWFDL-SFHVURJKSA-N
MW436.52 g/mol
LogP4.39
Rot. Bonds7

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

4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine (PubChem CID 91268750) has the molecular formula C25H24N8 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
PubChem CID91268750
Molecular FormulaC25H24N8
Molecular Weight436.52 g/mol
Exact Mass436.21
IUPAC Name4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
SMILESCNc1ccnc(N(c2nc(-c3ccccc3)cc3ncnn23)[C@@H](C)Cc2ccccc2)n1
InChIInChI=1S/C25H24N8/c1-18(15-19-9-5-3-6-10-19)32(24-27-14-13-22(26-2)31-24)25-30-21(20-11-7-4-8-12-20)16-23-28-17-29-33(23)25/h3-14,16-18H,15H2,1-2H3,(H,26,27,31)/t18-/m0/s1
InChIKeyROHUFBHQHNWFDL-SFHVURJKSA-N
XLogP4.39
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine (CID 91268750) is 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine is CNc1ccnc(N(c2nc(-c3ccccc3)cc3ncnn23)[C@@H](C)Cc2ccccc2)n1.
What is the InChIKey of 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
The InChIKey is ROHUFBHQHNWFDL-SFHVURJKSA-N. The full InChI is InChI=1S/C25H24N8/c1-18(15-19-9-5-3-6-10-19)32(24-27-14-13-22(26-2)31-24)25-30-21(20-11-7-4-8-12-20)16-23-28-17-29-33(23)25/h3-14,16-18H,15H2,1-2H3,(H,26,27,31)/t18-/m0/s1.
What are the key properties of 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine?
4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine has a molecular weight of 436.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-N-[(2S)-1-phenylpropan-2-yl]-2-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 91268750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).