2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile

C18H22N6 — CID 129331323

IUPAC2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(N2CC[C@H](N(C)Cc3ncccn3)C2)c(C#N)c(C)n1
InChIInChI=1S/C18H22N6/c1-13-9-17(16(10-19)14(2)22-13)24-8-5-15(11-24)23(3)12-18-20-6-4-7-21-18/h4,6-7,9,15H,5,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyBYQYBSCDRBNAAU-HNNXBMFYSA-N
MW322.42 g/mol
LogP2.07
Rot. Bonds4

About 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile

2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 129331323) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID129331323
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(N2CC[C@H](N(C)Cc3ncccn3)C2)c(C#N)c(C)n1
InChIInChI=1S/C18H22N6/c1-13-9-17(16(10-19)14(2)22-13)24-8-5-15(11-24)23(3)12-18-20-6-4-7-21-18/h4,6-7,9,15H,5,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyBYQYBSCDRBNAAU-HNNXBMFYSA-N
XLogP2.07
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 129476892
4-[3-(aminomethyl)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 81052251
2,6-dimethyl-4-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 113282062
4-(3-hydroxy-4-methylpiperidin-1-yl)-2,6-dimethylpyridine-3-carbonitrile
CID 103896228
4-(3-amino-4-methylpiperidin-1-yl)-2,6-dimethylpyridine-3-carbonitrile
CID 81052020
2,4-bis[3-(diethylamino)pyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 166243508
4-[3-(methoxymethyl)piperidin-1-yl]-2,6-dimethylpyridine-3-carbonitrile
CID 103823129
2,6-dimethyl-4-[4-(1H-pyrazol-5-yl)piperidin-1-yl]pyridine-3-carbonitrile
CID 91645884
4-(4-ethyl-3-methylpiperazin-1-yl)-2,6-dimethylpyridine-3-carbonitrile
CID 81061155
(3S)-1-(5-chloropyrimidin-2-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129477160
1-(2-cyclopropylpyrimidin-4-yl)-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129000168
2,6-dimethyl-4-(4-propan-2-ylazepan-1-yl)pyridine-3-carbonitrile
CID 81060762

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 129331323) is 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile is Cc1cc(N2CC[C@H](N(C)Cc3ncccn3)C2)c(C#N)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is BYQYBSCDRBNAAU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6/c1-13-9-17(16(10-19)14(2)22-13)24-8-5-15(11-24)23(3)12-18-20-6-4-7-21-18/h4,6-7,9,15H,5,8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile?
2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 129331323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).