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

C22H24ClN7O4 — CID 10277839

IUPAC(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C)Cc3cccnc3)n2)C(=O)O)cc1
InChIInChI=1S/C22H24ClN7O4/c1-29(2)22(33)34-16-8-6-14(7-9-16)11-17(18(31)32)25-20-26-19(23)27-21(28-20)30(3)13-15-5-4-10-24-12-15/h4-10,12,17H,11,13H2,1-3H3,(H,31,32)(H,25,26,27,28)/t17-/m0/s1
InChIKeyYVLZAKSIEGFSPD-KRWDZBQOSA-N
MW485.93 g/mol
LogP2.72
Rot. Bonds9

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

(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (PubChem CID 10277839) has the molecular formula C22H24ClN7O4 and a molecular weight of 485.93 g/mol. Its IUPAC name is (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
PubChem CID10277839
Molecular FormulaC22H24ClN7O4
Molecular Weight485.93 g/mol
Exact Mass485.16
IUPAC Name(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](Nc2nc(Cl)nc(N(C)Cc3cccnc3)n2)C(=O)O)cc1
InChIInChI=1S/C22H24ClN7O4/c1-29(2)22(33)34-16-8-6-14(7-9-16)11-17(18(31)32)25-20-26-19(23)27-21(28-20)30(3)13-15-5-4-10-24-12-15/h4-10,12,17H,11,13H2,1-3H3,(H,31,32)(H,25,26,27,28)/t17-/m0/s1
InChIKeyYVLZAKSIEGFSPD-KRWDZBQOSA-N
XLogP2.72
TPSA133.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 22896438
(2S)-2-[[4-[benzyl(1-phenylethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10281590
(2S)-2-[[4-chloro-6-(dicyclohexylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10209256
(2S)-2-[[4-chloro-6-(pyridin-4-ylmethylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10205512
(2S)-2-[[4-(benzylamino)-6-[ethyl(pyridin-4-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10120693
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[(5-pyridin-3-ylpyrimidin-4-yl)amino]propanoic acid
CID 10179561
(2S)-2-[[4-[bis(2-methoxyethyl)amino]-6-(2-methylpropylamino)-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 10437124
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-[methyl(pyridin-3-ylsulfonyl)amino]pyrimidin-4-yl]amino]propanoic acid
CID 10300613
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[5-(2-phenylethyl)pyrimidin-4-yl]amino]propanoic acid
CID 10160058
6-chloro-2-N,4-N,4-N-trimethyl-2-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 55125410
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 10280463
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-6-[(5-methyl-1,2-oxazol-3-yl)amino]-1,3,5-triazin-2-yl]amino]propanoic acid
CID 22896415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid (CID 10277839) is (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-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(N(C)Cc3cccnc3)n2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
The InChIKey is YVLZAKSIEGFSPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClN7O4/c1-29(2)22(33)34-16-8-6-14(7-9-16)11-17(18(31)32)25-20-26-19(23)27-21(28-20)30(3)13-15-5-4-10-24-12-15/h4-10,12,17H,11,13H2,1-3H3,(H,31,32)(H,25,26,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid?
(2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid has a molecular weight of 485.93 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-chloro-6-[methyl(pyridin-3-ylmethyl)amino]-1,3,5-triazin-2-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid is sourced from PubChem (CID 10277839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).