[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate

C27H35ClN6O4 — CID 11720871

IUPAC[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)NC)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C27H35ClN6O4/c1-6-20(14-35)32-26-31-12-16(2)23(34-26)18-11-21(30-13-18)24(36)33-22(17-8-7-9-19(28)10-17)15-38-25(37)27(3,4)29-5/h7-13,20,22,29-30,35H,6,14-15H2,1-5H3,(H,33,36)(H,31,32,34)/t20-,22-/m1/s1
InChIKeyQKFJNTXEKRIFKD-IFMALSPDSA-N
MW543.07 g/mol
LogP3.63
Rot. Bonds12

About [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate

[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate (PubChem CID 11720871) has the molecular formula C27H35ClN6O4 and a molecular weight of 543.07 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate
PubChem CID11720871
Molecular FormulaC27H35ClN6O4
Molecular Weight543.07 g/mol
Exact Mass542.24
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)NC)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C27H35ClN6O4/c1-6-20(14-35)32-26-31-12-16(2)23(34-26)18-11-21(30-13-18)24(36)33-22(17-8-7-9-19(28)10-17)15-38-25(37)27(3,4)29-5/h7-13,20,22,29-30,35H,6,14-15H2,1-5H3,(H,33,36)(H,31,32,34)/t20-,22-/m1/s1
InChIKeyQKFJNTXEKRIFKD-IFMALSPDSA-N
XLogP3.63
TPSA141.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.07
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate with MolForge

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Related Compounds

Ulixertinib
CID 11719003
Pyrimidylpyrrole, 10b
CID 44481493
Pyrimidylpyrrole, 11b
CID 44481495
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-7-[2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-
CID 91864560
2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One
CID 91864561
2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-(2-{[(1s,3r)-3-Hydroxycyclopentyl]amino}pyrimidin-4-Yl)-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One
CID 91864562
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
N-[(1s)-2-Hydroxy-1-Phenylethyl]-4-[5-Methyl-2-(Phenylamino)pyrimidin-4-Yl]-1h-Pyrrole-2-Carboxamide
CID 44480711
4-{2-[(2-Chlorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-2-Hydroxy-1-Phenylethyl]-1h-Pyrrole-2-Carboxamide
CID 44481490
Pyrimidylpyrrole, 9c
CID 44481491
Pyrimidylpyrrole, 9e
CID 44481492
Pyrimidylpyrrole, 10d
CID 44481494

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate (CID 11720871) is [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate is CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)NC)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate?
The InChIKey is QKFJNTXEKRIFKD-IFMALSPDSA-N. The full InChI is InChI=1S/C27H35ClN6O4/c1-6-20(14-35)32-26-31-12-16(2)23(34-26)18-11-21(30-13-18)24(36)33-22(17-8-7-9-19(28)10-17)15-38-25(37)27(3,4)29-5/h7-13,20,22,29-30,35H,6,14-15H2,1-5H3,(H,33,36)(H,31,32,34)/t20-,22-/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate has a molecular weight of 543.07 g/mol, XLogP of 3.63, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-methyl-2-(methylamino)propanoate is sourced from PubChem (CID 11720871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).