N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide

C26H31N7O — CID 178052619

IUPACN-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide
SMILESCN(C(=O)C(C)(C)C)[C@@H]1[C@@H]2C[C@H]1N(c1ncnc3c1C1(CCC1)CN3c1cc(C#N)ccn1)C2
InChIInChI=1S/C26H31N7O/c1-25(2,3)24(34)31(4)21-17-11-18(21)32(13-17)22-20-23(30-15-29-22)33(14-26(20)7-5-8-26)19-10-16(12-27)6-9-28-19/h6,9-10,15,17-18,21H,5,7-8,11,13-14H2,1-4H3/t17-,18-,21-/m1/s1
InChIKeyBZIDMNGPJKXYJD-DBXWQHBBSA-N
MW457.58 g/mol
LogP3.40
Rot. Bonds3

About N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide

N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide (PubChem CID 178052619) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide
PubChem CID178052619
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide
SMILESCN(C(=O)C(C)(C)C)[C@@H]1[C@@H]2C[C@H]1N(c1ncnc3c1C1(CCC1)CN3c1cc(C#N)ccn1)C2
InChIInChI=1S/C26H31N7O/c1-25(2,3)24(34)31(4)21-17-11-18(21)32(13-17)22-20-23(30-15-29-22)33(14-26(20)7-5-8-26)19-10-16(12-27)6-9-28-19/h6,9-10,15,17-18,21H,5,7-8,11,13-14H2,1-4H3/t17-,18-,21-/m1/s1
InChIKeyBZIDMNGPJKXYJD-DBXWQHBBSA-N
XLogP3.40
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide with MolForge

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Related Compounds

2-[4-[(5S)-4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685038
tert-butyl 4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-methylpiperazine-1-carboxylate
CID 176685324
2-[4-[(2R)-2-methylazetidin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052650
tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 178052604
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
2-[4-[(2S,5R)-2,5-dimethyl-4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685280
2-[4-[(2R,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685177
2-[4-[(2S,5R)-4-[1-(azetidin-1-yl)cyclobutanecarbonyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685171
2-[4-[(2S,5R)-2,5-dimethyl-4-[4-(trifluoromethyl)oxolane-2-carbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052537
2-[4-[2-(2,2-dimethylpropanoyl)-2,6-diazaspiro[3.3]heptan-6-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;2-[4-[2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.4]nonan-7-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile;ethane
CID 176685334
tert-butyl N-[2-[(2R,5S)-4-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]-3-pyridinyl]carbamate
CID 178052794
4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
CID 176685112

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide?
The IUPAC name of N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide (CID 178052619) is N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide?
The canonical SMILES for N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide is CN(C(=O)C(C)(C)C)[C@@H]1[C@@H]2C[C@H]1N(c1ncnc3c1C1(CCC1)CN3c1cc(C#N)ccn1)C2.
What is the InChIKey of N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide?
The InChIKey is BZIDMNGPJKXYJD-DBXWQHBBSA-N. The full InChI is InChI=1S/C26H31N7O/c1-25(2,3)24(34)31(4)21-17-11-18(21)32(13-17)22-20-23(30-15-29-22)33(14-26(20)7-5-8-26)19-10-16(12-27)6-9-28-19/h6,9-10,15,17-18,21H,5,7-8,11,13-14H2,1-4H3/t17-,18-,21-/m1/s1.
What are the key properties of N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide?
N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide has a molecular weight of 457.58 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R,5R)-2-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-azabicyclo[2.1.1]hexan-5-yl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 178052619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).