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

C23H29N7O2 — CID 25187799

IUPAC(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(C)C)c4)[C@@H](C)C3)c12
InChIInChI=1S/C23H29N7O2/c1-14(2)27-22(31)17-6-5-7-18(10-17)28-23(32)30-9-8-29(12-16(30)4)21-19-15(3)11-24-20(19)25-13-26-21/h5-7,10-11,13-14,16H,8-9,12H2,1-4H3,(H,27,31)(H,28,32)(H,24,25,26)/t16-/m0/s1
InChIKeySPKWLNDBVFRGKM-INIZCTEOSA-N
MW435.53 g/mol
LogP3.15
Rot. Bonds4

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

(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide (PubChem CID 25187799) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide
PubChem CID25187799
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(C)C)c4)[C@@H](C)C3)c12
InChIInChI=1S/C23H29N7O2/c1-14(2)27-22(31)17-6-5-7-18(10-17)28-23(32)30-9-8-29(12-16(30)4)21-19-15(3)11-24-20(19)25-13-26-21/h5-7,10-11,13-14,16H,8-9,12H2,1-4H3,(H,27,31)(H,28,32)(H,24,25,26)/t16-/m0/s1
InChIKeySPKWLNDBVFRGKM-INIZCTEOSA-N
XLogP3.15
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide (CID 25187799) is (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide is Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(C(=O)NC(C)C)c4)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide?
The InChIKey is SPKWLNDBVFRGKM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-14(2)27-22(31)17-6-5-7-18(10-17)28-23(32)30-9-8-29(12-16(30)4)21-19-15(3)11-24-20(19)25-13-26-21/h5-7,10-11,13-14,16H,8-9,12H2,1-4H3,(H,27,31)(H,28,32)(H,24,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide?
(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[3-(propan-2-ylcarbamoyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 25187799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).