[(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone

C27H36N6O4S — CID 178052581

IUPAC[(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone
SMILESC[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2ccc(C3COC3)cn2)[C@@H](C)CN1C(=O)[C@]1(C)CCS1(=O)=O
InChIInChI=1S/C27H36N6O4S/c1-17-12-32(25(34)27(5)8-9-38(27,35)36)18(2)11-31(17)23-22-24(30-16-29-23)33(15-26(22,3)4)21-7-6-19(10-28-21)20-13-37-14-20/h6-7,10,16-18,20H,8-9,11-15H2,1-5H3/t17-,18+,27-/m0/s1
InChIKeyOHIGETLZJFYPJW-WNGDZKDKSA-N
MW540.69 g/mol
LogP2.42
Rot. Bonds4

About [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone

[(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone (PubChem CID 178052581) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone.

Molecular Properties

Compound Name[(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone
PubChem CID178052581
Molecular FormulaC27H36N6O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Name[(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone
SMILESC[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2ccc(C3COC3)cn2)[C@@H](C)CN1C(=O)[C@]1(C)CCS1(=O)=O
InChIInChI=1S/C27H36N6O4S/c1-17-12-32(25(34)27(5)8-9-38(27,35)36)18(2)11-31(17)23-22-24(30-16-29-23)33(15-26(22,3)4)21-7-6-19(10-28-21)20-13-37-14-20/h6-7,10,16-18,20H,8-9,11-15H2,1-5H3/t17-,18+,27-/m0/s1
InChIKeyOHIGETLZJFYPJW-WNGDZKDKSA-N
XLogP2.42
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone with MolForge

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Related Compounds

6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
CID 178052950
5-[4-[(2S,5R)-2,5-dimethyl-4-[(2R)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyridine-2-carbonitrile
CID 178052464
5-[4-[(2S,5R)-2,5-dimethyl-4-(2-methyl-1,1-dioxothietane-2-carbonyl)piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpyridine-3-carbonitrile
CID 178052757
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-ethylpyridazine-3-carbonitrile
CID 178052717
5-[4-[(2S,5R)-2,5-dimethyl-4-(2-methyl-1,1-dioxothietane-2-carbonyl)piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-fluoropyridine-2-carbonitrile
CID 178052780
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2R)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methoxypyridazine-4-carbonitrile
CID 178052572
3-cyclopropyloxy-5-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]piperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-2-carbonitrile
CID 178052436
4-chloro-6-[4-[(2S,5R)-4-[(2R)-2-fluoro-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052760
6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]-4-methylpyridazine-3-carbonitrile
CID 178052481
4-ethyl-6-[4-[(2S,5R)-4-[2-(fluoromethyl)-1,1-dioxothietane-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridazine-3-carbonitrile
CID 178052675
[(2R,5S)-4-[7-(1-ethyltriazolo[4,5-c]pyridin-6-yl)-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-(fluoromethyl)-1,1-dioxothietan-2-yl]methanone
CID 178052506
4-(difluoromethyl)-6-[5,5-dimethyl-4-[(2S)-2-methyl-4-[(2S)-2-methyl-1,1-dioxothietane-2-carbonyl]-5-methylidenepiperazin-1-yl]-6H-pyrrolo[2,3-d]pyrimidin-7-yl]pyridine-3-carbonitrile
CID 178052366

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone?
The IUPAC name of [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone (CID 178052581) is [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone.
What is the SMILES notation for [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone?
The canonical SMILES for [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone is C[C@@H]1CN(c2ncnc3c2C(C)(C)CN3c2ccc(C3COC3)cn2)[C@@H](C)CN1C(=O)[C@]1(C)CCS1(=O)=O.
What is the InChIKey of [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone?
The InChIKey is OHIGETLZJFYPJW-WNGDZKDKSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-17-12-32(25(34)27(5)8-9-38(27,35)36)18(2)11-31(17)23-22-24(30-16-29-23)33(15-26(22,3)4)21-7-6-19(10-28-21)20-13-37-14-20/h6-7,10,16-18,20H,8-9,11-15H2,1-5H3/t17-,18+,27-/m0/s1.
What are the key properties of [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone?
[(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone has a molecular weight of 540.69 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-[5,5-dimethyl-7-[5-(oxetan-3-yl)-2-pyridinyl]-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-[(2S)-2-methyl-1,1-dioxothietan-2-yl]methanone is sourced from PubChem (CID 178052581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).