[(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone

C29H32FN7O — CID 178052652

IUPAC[(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone
SMILESC=C(C)c1ccnc(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)c3ncccc3F)C[C@@H]2C)c1
InChIInChI=1S/C29H32FN7O/c1-18(2)21-8-12-31-23(13-21)37-16-29(9-6-10-29)24-26(33-17-34-27(24)37)35-14-20(4)36(15-19(35)3)28(38)25-22(30)7-5-11-32-25/h5,7-8,11-13,17,19-20H,1,6,9-10,14-16H2,2-4H3/t19-,20+/m0/s1
InChIKeyHFUAJGHOJYPQRQ-VQTJNVASSA-N
MW513.62 g/mol
LogP4.75
Rot. Bonds4

About [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone

[(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone (PubChem CID 178052652) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone
PubChem CID178052652
Molecular FormulaC29H32FN7O
Molecular Weight513.62 g/mol
Exact Mass513.27
IUPAC Name[(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone
SMILESC=C(C)c1ccnc(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)c3ncccc3F)C[C@@H]2C)c1
InChIInChI=1S/C29H32FN7O/c1-18(2)21-8-12-31-23(13-21)37-16-29(9-6-10-29)24-26(33-17-34-27(24)37)35-14-20(4)36(15-19(35)3)28(38)25-22(30)7-5-11-32-25/h5,7-8,11-13,17,19-20H,1,6,9-10,14-16H2,2-4H3/t19-,20+/m0/s1
InChIKeyHFUAJGHOJYPQRQ-VQTJNVASSA-N
XLogP4.75
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone with MolForge

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Related Compounds

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
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
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-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile
CID 176685040
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-[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-[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-[(2S,5R)-2,5-dimethyl-4-(4-methylmorpholine-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052923
6-[4-[(2S,5R)-4-(2-cyclopropyl-2,2-difluoroacetyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 176685215
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
4-[4-[(2S,5R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-2-carbonitrile
CID 176685063

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone?
The IUPAC name of [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone (CID 178052652) is [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone is C=C(C)c1ccnc(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)c3ncccc3F)C[C@@H]2C)c1.
What is the InChIKey of [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone?
The InChIKey is HFUAJGHOJYPQRQ-VQTJNVASSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-18(2)21-8-12-31-23(13-21)37-16-29(9-6-10-29)24-26(33-17-34-27(24)37)35-14-20(4)36(15-19(35)3)28(38)25-22(30)7-5-11-32-25/h5,7-8,11-13,17,19-20H,1,6,9-10,14-16H2,2-4H3/t19-,20+/m0/s1.
What are the key properties of [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone?
[(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone has a molecular weight of 513.62 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2,5-dimethyl-4-[7-(4-prop-1-en-2-yl-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(3-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 178052652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).