(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

C21H22ClN7O4 — CID 10205512

IUPAC(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(NCc3ccncc3)n2)C(=O)O)cc1
InChIInChI=1S/C21H22ClN7O4/c1-29(2)21(32)33-15-5-3-13(4-6-15)11-16(17(30)31)25-20-27-18(22)26-19(28-20)24-12-14-7-9-23-10-8-14/h3-10,16H,11-12H2,1-2H3,(H,30,31)(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyAFCRUBYFUYLOGK-INIZCTEOSA-N
MW471.91 g/mol
LogP2.70
Rot. Bonds9

About (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid

(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10205512) has the molecular formula C21H22ClN7O4 and a molecular weight of 471.91 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID10205512
Molecular FormulaC21H22ClN7O4
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(NCc3ccncc3)n2)C(=O)O)cc1
InChIInChI=1S/C21H22ClN7O4/c1-29(2)21(32)33-15-5-3-13(4-6-15)11-16(17(30)31)25-20-27-18(22)26-19(28-20)24-12-14-7-9-23-10-8-14/h3-10,16H,11-12H2,1-2H3,(H,30,31)(H2,24,25,26,27,28)/t16-/m0/s1
InChIKeyAFCRUBYFUYLOGK-INIZCTEOSA-N
XLogP2.70
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10205512) is (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(NCc3ccncc3)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is AFCRUBYFUYLOGK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22ClN7O4/c1-29(2)21(32)33-15-5-3-13(4-6-15)11-16(17(30)31)25-20-27-18(22)26-19(28-20)24-12-14-7-9-23-10-8-14/h3-10,16H,11-12H2,1-2H3,(H,30,31)(H2,24,25,26,27,28)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 471.91 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10205512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).