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

C20H24N6O2 — CID 25187803

IUPAC(2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)C[C@@H]2C)c1
InChIInChI=1S/C20H24N6O2/c1-13-10-21-18-17(13)19(23-12-22-18)25-7-8-26(14(2)11-25)20(27)24-15-5-4-6-16(9-15)28-3/h4-6,9-10,12,14H,7-8,11H2,1-3H3,(H,24,27)(H,21,22,23)/t14-/m0/s1
InChIKeyVQYKTJZUIGNLQB-AWEZNQCLSA-N
MW380.45 g/mol
LogP3.02
Rot. Bonds3

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

(2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 25187803) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID25187803
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)C[C@@H]2C)c1
InChIInChI=1S/C20H24N6O2/c1-13-10-21-18-17(13)19(23-12-22-18)25-7-8-26(14(2)11-25)20(27)24-15-5-4-6-16(9-15)28-3/h4-6,9-10,12,14H,7-8,11H2,1-3H3,(H,24,27)(H,21,22,23)/t14-/m0/s1
InChIKeyVQYKTJZUIGNLQB-AWEZNQCLSA-N
XLogP3.02
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 25187803) is (2S)-N-(3-methoxyphenyl)-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-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)C[C@@H]2C)c1.
What is the InChIKey of (2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is VQYKTJZUIGNLQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13-10-21-18-17(13)19(23-12-22-18)25-7-8-26(14(2)11-25)20(27)24-15-5-4-6-16(9-15)28-3/h4-6,9-10,12,14H,7-8,11H2,1-3H3,(H,24,27)(H,21,22,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
(2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-methoxyphenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 25187803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).