2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

C27H30FN7O — CID 176685083

IUPAC2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C12CC(F)(C1)C2
InChIInChI=1S/C27H30FN7O/c1-17-11-34(24(36)26-12-27(28,13-26)14-26)18(2)10-33(17)22-21-23(32-16-31-22)35(15-25(21)5-3-6-25)20-8-19(9-29)4-7-30-20/h4,7-8,16-18H,3,5-6,10-15H2,1-2H3/t17-,18+,26?,27?/m0/s1
InChIKeyNNGHYIMLYBFRFW-GSLLORODSA-N
MW487.58 g/mol
LogP3.63
Rot. Bonds3

About 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile

2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (PubChem CID 176685083) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
PubChem CID176685083
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C12CC(F)(C1)C2
InChIInChI=1S/C27H30FN7O/c1-17-11-34(24(36)26-12-27(28,13-26)14-26)18(2)10-33(17)22-21-23(32-16-31-22)35(15-25(21)5-3-6-25)20-8-19(9-29)4-7-30-20/h4,7-8,16-18H,3,5-6,10-15H2,1-2H3/t17-,18+,26?,27?/m0/s1
InChIKeyNNGHYIMLYBFRFW-GSLLORODSA-N
XLogP3.63
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

3-{4-[2-(2-Methyl-pyrrolidin-1-yl)-6-(4-trifluoromethyl-pyridin-2-ylamino)-pyrimidin-4-3yl]-piperidin-1-yl}-3-oxo-propionitrile
CID 117685220
1-Acetyl-4-(2-(3,3-difluoropyrrolidin-1-yl)-6-(4-(trifluoromethyl)pyridin-2-ylamino)pyrimidin-4-yl)piperidine-4-carbonitrile
CID 117685326
US9433622, Dmx-73
CID 129626900
1-(2,4-Dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-(1-pyrimidin-4-ylazetidin-3-yl)ethanone
CID 140830673
6-[2-Oxo-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 97493822
6-[2-Oxo-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carbonitrile
CID 97493875
8-(5-Fluoropyrimidin-2-yl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493892
9-(5-Fluoropyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744455
9-(5-Fluoropyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 118744473
6-(1-Oxo-2-pyrimidin-5-yl-2,9-diazaspiro[4.5]decan-9-yl)pyridine-3-carbonitrile
CID 118744633
2-(Pyridin-3-ylmethyl)-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-1-one
CID 118746487
3-[2-(Diethylamino)pyridin-4-YL]-1-[4-(pyrimidin-2-YL)piperazin-1-YL]propan-1-one
CID 53186097

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile (CID 176685083) is 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)[C@@H](C)CN1C(=O)C12CC(F)(C1)C2.
What is the InChIKey of 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
The InChIKey is NNGHYIMLYBFRFW-GSLLORODSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-17-11-34(24(36)26-12-27(28,13-26)14-26)18(2)10-33(17)22-21-23(32-16-31-22)35(15-25(21)5-3-6-25)20-8-19(9-29)4-7-30-20/h4,7-8,16-18H,3,5-6,10-15H2,1-2H3/t17-,18+,26?,27?/m0/s1.
What are the key properties of 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile?
2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile has a molecular weight of 487.58 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,5R)-4-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 176685083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).