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

C19H22N6O2 — CID 44542622

IUPACN-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C19H22N6O2/c1-13-11-20-17-16(13)18(22-12-21-17)24-6-8-25(9-7-24)19(26)23-14-4-3-5-15(10-14)27-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,26)(H,20,21,22)
InChIKeyFXQYSASDTKPUOS-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.63
Rot. Bonds3

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

N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 44542622) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID44542622
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC NameN-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C19H22N6O2/c1-13-11-20-17-16(13)18(22-12-21-17)24-6-8-25(9-7-24)19(26)23-14-4-3-5-15(10-14)27-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,26)(H,20,21,22)
InChIKeyFXQYSASDTKPUOS-UHFFFAOYSA-N
XLogP2.63
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 44542622) is N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is COc1cccc(NC(=O)N2CCN(c3ncnc4[nH]cc(C)c34)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is FXQYSASDTKPUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-13-11-20-17-16(13)18(22-12-21-17)24-6-8-25(9-7-24)19(26)23-14-4-3-5-15(10-14)27-2/h3-5,10-12H,6-9H2,1-2H3,(H,23,26)(H,20,21,22).
What are the key properties of N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 366.43 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 44542622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).