(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid

C19H15Cl2N5O3 — CID 139505989

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid
SMILESO=C(N[C@@H](CNc1nccc(-c2ccccc2)n1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H15Cl2N5O3/c20-12-8-22-9-13(21)16(12)17(27)25-15(18(28)29)10-24-19-23-7-6-14(26-19)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,25,27)(H,28,29)(H,23,24,26)/t15-/m0/s1
InChIKeyQJKYCVBGERJMFE-HNNXBMFYSA-N
MW432.27 g/mol
LogP3.14
Rot. Bonds7

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid (PubChem CID 139505989) has the molecular formula C19H15Cl2N5O3 and a molecular weight of 432.27 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid
PubChem CID139505989
Molecular FormulaC19H15Cl2N5O3
Molecular Weight432.27 g/mol
Exact Mass431.06
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid
SMILESO=C(N[C@@H](CNc1nccc(-c2ccccc2)n1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C19H15Cl2N5O3/c20-12-8-22-9-13(21)16(12)17(27)25-15(18(28)29)10-24-19-23-7-6-14(26-19)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,25,27)(H,28,29)(H,23,24,26)/t15-/m0/s1
InChIKeyQJKYCVBGERJMFE-HNNXBMFYSA-N
XLogP3.14
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 10482036
2-[2-[[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95868518
2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
CID 70312966
methyl 2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoate
CID 69380497
4-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]benzoic acid
CID 174551670
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
CID 117224364
(2S)-3-[4-[2-(6-chloro-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
CID 25065378
(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid;(2S)-3-(benzylcarbamoylamino)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid;(2S)-2-[(2,6-dimethyl-4-propan-2-yloxybenzoyl)amino]-3-(pyridin-3-ylmethylcarbamoylamino)propanoic acid
CID 163903076
3-chloro-4-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 59588162
2,6-dichloro-N-[(6-phenyl-3-pyridinyl)carbamoyl]benzamide
CID 13242737
4-phenyl-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 171989082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid (CID 139505989) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid is O=C(N[C@@H](CNc1nccc(-c2ccccc2)n1)C(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid?
The InChIKey is QJKYCVBGERJMFE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15Cl2N5O3/c20-12-8-22-9-13(21)16(12)17(27)25-15(18(28)29)10-24-19-23-7-6-14(26-19)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,25,27)(H,28,29)(H,23,24,26)/t15-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid has a molecular weight of 432.27 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 139505989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).