6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide

C21H27N7O3S — CID 56837044

IUPAC6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
SMILESCN(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H27N7O3S/c1-27(15-7-9-28(13-15)21-18-6-8-22-20(18)24-14-25-21)19-5-4-17(12-23-19)32(29,30)26-11-16-3-2-10-31-16/h4-6,8,12,14-16,26H,2-3,7,9-11,13H2,1H3,(H,22,24,25)/t15-,16+/m1/s1
InChIKeyBMYVGSNMQZIKOG-CVEARBPZSA-N
MW457.56 g/mol
LogP1.53
Rot. Bonds7

About 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide

6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide (PubChem CID 56837044) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
PubChem CID56837044
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Name6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide
SMILESCN(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H27N7O3S/c1-27(15-7-9-28(13-15)21-18-6-8-22-20(18)24-14-25-21)19-5-4-17(12-23-19)32(29,30)26-11-16-3-2-10-31-16/h4-6,8,12,14-16,26H,2-3,7,9-11,13H2,1H3,(H,22,24,25)/t15-,16+/m1/s1
InChIKeyBMYVGSNMQZIKOG-CVEARBPZSA-N
XLogP1.53
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
The IUPAC name of 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide (CID 56837044) is 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide is CN(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
The InChIKey is BMYVGSNMQZIKOG-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-27(15-7-9-28(13-15)21-18-6-8-22-20(18)24-14-25-21)19-5-4-17(12-23-19)32(29,30)26-11-16-3-2-10-31-16/h4-6,8,12,14-16,26H,2-3,7,9-11,13H2,1H3,(H,22,24,25)/t15-,16+/m1/s1.
What are the key properties of 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide?
6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide has a molecular weight of 457.56 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 56837044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).