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

C21H25F2N7 — CID 178052409

IUPAC4-(difluoromethyl)-6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2cc(C(F)F)c(C#N)cn2)[C@@H](C)CN1
InChIInChI=1S/C21H25F2N7/c1-12-9-29(13(2)7-25-12)19-17-20(28-11-27-19)30(10-21(17,3)4)16-5-15(18(22)23)14(6-24)8-26-16/h5,8,11-13,18,25H,7,9-10H2,1-4H3/t12-,13+/m1/s1
InChIKeyZDFBYZUJQSEOHY-OLZOCXBDSA-N
MW413.48 g/mol
LogP3.30
Rot. Bonds3

About 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

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 (PubChem CID 178052409) has the molecular formula C21H25F2N7 and a molecular weight of 413.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(difluoromethyl)-6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
PubChem CID178052409
Molecular FormulaC21H25F2N7
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name4-(difluoromethyl)-6-[4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2cc(C(F)F)c(C#N)cn2)[C@@H](C)CN1
InChIInChI=1S/C21H25F2N7/c1-12-9-29(13(2)7-25-12)19-17-20(28-11-27-19)30(10-21(17,3)4)16-5-15(18(22)23)14(6-24)8-26-16/h5,8,11-13,18,25H,7,9-10H2,1-4H3/t12-,13+/m1/s1
InChIKeyZDFBYZUJQSEOHY-OLZOCXBDSA-N
XLogP3.30
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
4-ethyl-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]pyridazine-3-carbonitrile
CID 178052675
2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile
CID 176685040
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]-3-fluoropyridine-2-carbonitrile
CID 178052780

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2cc(C(F)F)c(C#N)cn2)[C@@H](C)CN1.
What is the InChIKey of 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?
The InChIKey is ZDFBYZUJQSEOHY-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H25F2N7/c1-12-9-29(13(2)7-25-12)19-17-20(28-11-27-19)30(10-21(17,3)4)16-5-15(18(22)23)14(6-24)8-26-16/h5,8,11-13,18,25H,7,9-10H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 413.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178052409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).