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

C19H22N6O — CID 44542627

IUPACN-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C19H22N6O/c1-13-4-3-5-15(10-13)23-19(26)25-8-6-24(7-9-25)18-16-14(2)11-20-17(16)21-12-22-18/h3-5,10-12H,6-9H2,1-2H3,(H,23,26)(H,20,21,22)
InChIKeyQRCVBFDDXGCPTD-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.93
Rot. Bonds2

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

N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 44542627) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID44542627
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC NameN-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C19H22N6O/c1-13-4-3-5-15(10-13)23-19(26)25-8-6-24(7-9-25)18-16-14(2)11-20-17(16)21-12-22-18/h3-5,10-12H,6-9H2,1-2H3,(H,23,26)(H,20,21,22)
InChIKeyQRCVBFDDXGCPTD-UHFFFAOYSA-N
XLogP2.93
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 44542627) is N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is QRCVBFDDXGCPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O/c1-13-4-3-5-15(10-13)23-19(26)25-8-6-24(7-9-25)18-16-14(2)11-20-17(16)21-12-22-18/h3-5,10-12H,6-9H2,1-2H3,(H,23,26)(H,20,21,22).
What are the key properties of N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 350.43 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 44542627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).