(2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

C26H26N6O2 — CID 25153819

IUPAC(2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(CNc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C26H26N6O2/c1-16-2-8-19(9-3-16)20-10-6-18(7-11-20)15-29-26-31-23(30-25(28)32-26)21-12-4-17(5-13-21)14-22(27)24(33)34/h2-13,22H,14-15,27H2,1H3,(H,33,34)(H3,28,29,30,31,32)/t22-/m0/s1
InChIKeyWNPXHTOUFUSAIP-QFIPXVFZSA-N
MW454.53 g/mol
LogP3.66
Rot. Bonds8

About (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 25153819) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
PubChem CID25153819
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name(2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESCc1ccc(-c2ccc(CNc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)n3)cc2)cc1
InChIInChI=1S/C26H26N6O2/c1-16-2-8-19(9-3-16)20-10-6-18(7-11-20)15-29-26-31-23(30-25(28)32-26)21-12-4-17(5-13-21)14-22(27)24(33)34/h2-13,22H,14-15,27H2,1H3,(H,33,34)(H3,28,29,30,31,32)/t22-/m0/s1
InChIKeyWNPXHTOUFUSAIP-QFIPXVFZSA-N
XLogP3.66
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 25153819) is (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is Cc1ccc(-c2ccc(CNc3nc(N)nc(-c4ccc(C[C@H](N)C(=O)O)cc4)n3)cc2)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The InChIKey is WNPXHTOUFUSAIP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-16-2-8-19(9-3-16)20-10-6-18(7-11-20)15-29-26-31-23(30-25(28)32-26)21-12-4-17(5-13-21)14-22(27)24(33)34/h2-13,22H,14-15,27H2,1H3,(H,33,34)(H3,28,29,30,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 454.53 g/mol, XLogP of 3.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 25153819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).