6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile

C21H27N7 — CID 178052440

IUPAC6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)NC[C@@H]2C)ncc1C#N
InChIInChI=1S/C21H27N7/c1-13-6-17(24-9-16(13)7-22)28-11-21(4,5)18-19(25-12-26-20(18)28)27-10-14(2)23-8-15(27)3/h6,9,12,14-15,23H,8,10-11H2,1-5H3/t14-,15+/m1/s1
InChIKeyHDVRXCUMCJELPM-CABCVRRESA-N
MW377.50 g/mol
LogP2.67
Rot. Bonds2

About 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile

6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 178052440) has the molecular formula C21H27N7 and a molecular weight of 377.50 g/mol. Its IUPAC name is 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile
PubChem CID178052440
Molecular FormulaC21H27N7
Molecular Weight377.50 g/mol
Exact Mass377.23
IUPAC Name6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)NC[C@@H]2C)ncc1C#N
InChIInChI=1S/C21H27N7/c1-13-6-17(24-9-16(13)7-22)28-11-21(4,5)18-19(25-12-26-20(18)28)27-10-14(2)23-8-15(27)3/h6,9,12,14-15,23H,8,10-11H2,1-5H3/t14-,15+/m1/s1
InChIKeyHDVRXCUMCJELPM-CABCVRRESA-N
XLogP2.67
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

4-(difluoromethyl)-6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052409
tert-butyl (2R,5S)-4-[7-[5-cyano-4-(trifluoromethyl)-2-pyridinyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 178052857
4-chloro-6-[4-[(2S,5R)-4-[(2R)-2-fluoro-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052760
4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052366
6-(2,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile
CID 64983286
6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
CID 178052481
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
CID 178052950
5-[4-[(2S,5R)-2,5-dimethyl-4-(2-methyl-1,1-dioxothietane-2-carbonyl)piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpyridine-3-carbonitrile
CID 178052757
2,5-dimethyl-1-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 79175970
5-[4-[(2S,5R)-2,5-dimethyl-4-[(2R)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile
CID 178052464
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2R)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methoxypyridazine-4-carbonitrile
CID 178052572
5-bromo-2-(2,5-dimethylpiperazin-1-yl)benzonitrile
CID 114894043

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile (CID 178052440) is 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(N2CC(C)(C)c3c2ncnc3N2C[C@@H](C)NC[C@@H]2C)ncc1C#N.
What is the InChIKey of 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is HDVRXCUMCJELPM-CABCVRRESA-N. The full InChI is InChI=1S/C21H27N7/c1-13-6-17(24-9-16(13)7-22)28-11-21(4,5)18-19(25-12-26-20(18)28)27-10-14(2)23-8-15(27)3/h6,9,12,14-15,23H,8,10-11H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 377.50 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 178052440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).