4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile

C22H28N6 — CID 95888742

IUPAC4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC[C@H](c3cc(N4CCCC4)nc(C)n3)C2)n1
InChIInChI=1S/C22H28N6/c1-15-11-16(2)24-22(19(15)13-23)28-10-6-7-18(14-28)20-12-21(26-17(3)25-20)27-8-4-5-9-27/h11-12,18H,4-10,14H2,1-3H3/t18-/m0/s1
InChIKeyAJIJWWCXDZUUGC-SFHVURJKSA-N
MW376.51 g/mol
LogP3.65
Rot. Bonds3

About 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile

4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 95888742) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID95888742
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCC[C@H](c3cc(N4CCCC4)nc(C)n3)C2)n1
InChIInChI=1S/C22H28N6/c1-15-11-16(2)24-22(19(15)13-23)28-10-6-7-18(14-28)20-12-21(26-17(3)25-20)27-8-4-5-9-27/h11-12,18H,4-10,14H2,1-3H3/t18-/m0/s1
InChIKeyAJIJWWCXDZUUGC-SFHVURJKSA-N
XLogP3.65
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile (CID 95888742) is 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCC[C@H](c3cc(N4CCCC4)nc(C)n3)C2)n1.
What is the InChIKey of 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AJIJWWCXDZUUGC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N6/c1-15-11-16(2)24-22(19(15)13-23)28-10-6-7-18(14-28)20-12-21(26-17(3)25-20)27-8-4-5-9-27/h11-12,18H,4-10,14H2,1-3H3/t18-/m0/s1.
What are the key properties of 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile?
4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 376.51 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 95888742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).