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2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile

C25H31N7O — CID 176685084

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile
SMILESCC1CN(c2ncnc3c2C2(CC2)CN3c2cc(C#N)ccn2)C(C)CN1C(=O)C(C)(C)C
InChIInChI=1S/C25H31N7O/c1-16-13-31(23(33)24(3,4)5)17(2)12-30(16)21-20-22(29-15-28-21)32(14-25(20)7-8-25)19-10-18(11-26)6-9-27-19/h6,9-10,15-17H,7-8,12-14H2,1-5H3
InChIKeyDQHIOORAXRGZDI-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.40
Rot. Bonds2

About 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile

2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile (PubChem CID 176685084) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile
PubChem CID176685084
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile
SMILESCC1CN(c2ncnc3c2C2(CC2)CN3c2cc(C#N)ccn2)C(C)CN1C(=O)C(C)(C)C
InChIInChI=1S/C25H31N7O/c1-16-13-31(23(33)24(3,4)5)17(2)12-30(16)21-20-22(29-15-28-21)32(14-25(20)7-8-25)19-10-18(11-26)6-9-27-19/h6,9-10,15-17H,7-8,12-14H2,1-5H3
InChIKeyDQHIOORAXRGZDI-UHFFFAOYSA-N
XLogP3.40
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile (CID 176685084) is 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile is CC1CN(c2ncnc3c2C2(CC2)CN3c2cc(C#N)ccn2)C(C)CN1C(=O)C(C)(C)C.
What is the InChIKey of 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile?
The InChIKey is DQHIOORAXRGZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-16-13-31(23(33)24(3,4)5)17(2)12-30(16)21-20-22(29-15-28-21)32(14-25(20)7-8-25)19-10-18(11-26)6-9-27-19/h6,9-10,15-17H,7-8,12-14H2,1-5H3.
What are the key properties of 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile?
2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile has a molecular weight of 445.57 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 176685084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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