[(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone

C27H31N7O2 — CID 178052980

IUPAC[(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone
SMILESC#Cc1cc(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C34CC(CO3)C4)C[C@@H]2C)ncn1
InChIInChI=1S/C27H31N7O2/c1-4-20-8-21(29-15-28-20)34-14-26(6-5-7-26)22-23(30-16-31-24(22)34)32-11-18(3)33(12-17(32)2)25(35)27-9-19(10-27)13-36-27/h1,8,15-19H,5-7,9-14H2,2-3H3/t17-,18+,19?,27?/m0/s1
InChIKeyQNCNQONCZUGLOQ-ZFUMGCLFSA-N
MW485.59 g/mol
LogP2.43
Rot. Bonds3

About [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone

[(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone (PubChem CID 178052980) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone.

Molecular Properties

Compound Name[(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone
PubChem CID178052980
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name[(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone
SMILESC#Cc1cc(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C34CC(CO3)C4)C[C@@H]2C)ncn1
InChIInChI=1S/C27H31N7O2/c1-4-20-8-21(29-15-28-20)34-14-26(6-5-7-26)22-23(30-16-31-24(22)34)32-11-18(3)33(12-17(32)2)25(35)27-9-19(10-27)13-36-27/h1,8,15-19H,5-7,9-14H2,2-3H3/t17-,18+,19?,27?/m0/s1
InChIKeyQNCNQONCZUGLOQ-ZFUMGCLFSA-N
XLogP2.43
TPSA87.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone with MolForge

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Related Compounds

6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile;ethane
CID 178052879
2-methyl-6-[4-[3-methyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 178052470
6-[4-[(2S,5R)-2,5-dimethyl-4-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 178052880

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone?
The IUPAC name of [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone (CID 178052980) is [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone.
What is the SMILES notation for [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone?
The canonical SMILES for [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone is C#Cc1cc(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C34CC(CO3)C4)C[C@@H]2C)ncn1.
What is the InChIKey of [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone?
The InChIKey is QNCNQONCZUGLOQ-ZFUMGCLFSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-4-20-8-21(29-15-28-20)34-14-26(6-5-7-26)22-23(30-16-31-24(22)34)32-11-18(3)33(12-17(32)2)25(35)27-9-19(10-27)13-36-27/h1,8,15-19H,5-7,9-14H2,2-3H3/t17-,18+,19?,27?/m0/s1.
What are the key properties of [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone?
[(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone has a molecular weight of 485.59 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[7-(6-ethynylpyrimidin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazin-1-yl]-(2-oxabicyclo[2.1.1]hexan-1-yl)methanone is sourced from PubChem (CID 178052980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).