4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile

C21H27N7 — CID 54586780

IUPAC4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1cnc(N2CCC(C3CCN(c4cc(C)nc(C#N)n4)CC3)CC2)cn1
InChIInChI=1S/C21H27N7/c1-15-11-20(26-19(12-22)25-15)27-7-3-17(4-8-27)18-5-9-28(10-6-18)21-14-23-16(2)13-24-21/h11,13-14,17-18H,3-10H2,1-2H3
InChIKeyPGXPWGAAHUNTQI-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.89
Rot. Bonds3

About 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile

4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 54586780) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID54586780
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile
SMILESCc1cnc(N2CCC(C3CCN(c4cc(C)nc(C#N)n4)CC3)CC2)cn1
InChIInChI=1S/C21H27N7/c1-15-11-20(26-19(12-22)25-15)27-7-3-17(4-8-27)18-5-9-28(10-6-18)21-14-23-16(2)13-24-21/h11,13-14,17-18H,3-10H2,1-2H3
InChIKeyPGXPWGAAHUNTQI-UHFFFAOYSA-N
XLogP2.89
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile (CID 54586780) is 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile is Cc1cnc(N2CCC(C3CCN(c4cc(C)nc(C#N)n4)CC3)CC2)cn1.
What is the InChIKey of 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is PGXPWGAAHUNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7/c1-15-11-20(26-19(12-22)25-15)27-7-3-17(4-8-27)18-5-9-28(10-6-18)21-14-23-16(2)13-24-21/h11,13-14,17-18H,3-10H2,1-2H3.
What are the key properties of 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile?
4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 377.50 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[1-(5-methylpyrazin-2-yl)piperidin-4-yl]piperidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 54586780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).