(2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C22H27N7O3 — CID 25187801

IUPAC(2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12
InChIInChI=1S/C22H27N7O3/c1-14-11-24-19-18(14)20(26-13-25-19)28-7-8-29(15(2)12-28)22(32)27-17-5-3-4-16(10-17)21(31)23-6-9-30/h3-5,10-11,13,15,30H,6-9,12H2,1-2H3,(H,23,31)(H,27,32)(H,24,25,26)/t15-/m0/s1
InChIKeyGSNIGRNYQGRXBW-HNNXBMFYSA-N
MW437.50 g/mol
LogP1.73
Rot. Bonds5

About (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

(2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 25187801) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID25187801
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12
InChIInChI=1S/C22H27N7O3/c1-14-11-24-19-18(14)20(26-13-25-19)28-7-8-29(15(2)12-28)22(32)27-17-5-3-4-16(10-17)21(31)23-6-9-30/h3-5,10-11,13,15,30H,6-9,12H2,1-2H3,(H,23,31)(H,27,32)(H,24,25,26)/t15-/m0/s1
InChIKeyGSNIGRNYQGRXBW-HNNXBMFYSA-N
XLogP1.73
TPSA126.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 25187801) is (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NCCO)c4)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is GSNIGRNYQGRXBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-14-11-24-19-18(14)20(26-13-25-19)28-7-8-29(15(2)12-28)22(32)27-17-5-3-4-16(10-17)21(31)23-6-9-30/h3-5,10-11,13,15,30H,6-9,12H2,1-2H3,(H,23,31)(H,27,32)(H,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(2-hydroxyethylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 25187801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).