(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid

C22H23N5O3 — CID 142663427

IUPAC(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1cnc(NC2CC2)nc1-c1c[nH]c(C(=O)N[C@@H](CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C22H23N5O3/c1-13-11-24-22(25-16-7-8-16)27-20(13)15-9-18(23-12-15)21(30)26-17(10-19(28)29)14-5-3-2-4-6-14/h2-6,9,11-12,16-17,23H,7-8,10H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t17-/m0/s1
InChIKeyXCNFZHYCTIFFBC-KRWDZBQOSA-N
MW405.46 g/mol
LogP3.30
Rot. Bonds8

About (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid

(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 142663427) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID142663427
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCc1cnc(NC2CC2)nc1-c1c[nH]c(C(=O)N[C@@H](CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C22H23N5O3/c1-13-11-24-22(25-16-7-8-16)27-20(13)15-9-18(23-12-15)21(30)26-17(10-19(28)29)14-5-3-2-4-6-14/h2-6,9,11-12,16-17,23H,7-8,10H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t17-/m0/s1
InChIKeyXCNFZHYCTIFFBC-KRWDZBQOSA-N
XLogP3.30
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 20729544
4-[2-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]amino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701723
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
CID 118221857
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90825766
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90771343
2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
CID 22713666
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91180303
4-[2-[3-(hydroxymethyl)-2-methylanilino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701746
methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
CID 69429380
[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-[1-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 118221797
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 70701786

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid (CID 142663427) is (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid is Cc1cnc(NC2CC2)nc1-c1c[nH]c(C(=O)N[C@@H](CC(=O)O)c2ccccc2)c1.
What is the InChIKey of (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is XCNFZHYCTIFFBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-13-11-24-22(25-16-7-8-16)27-20(13)15-9-18(23-12-15)21(30)26-17(10-19(28)29)14-5-3-2-4-6-14/h2-6,9,11-12,16-17,23H,7-8,10H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid?
(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 405.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 142663427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).