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

C21H22N8O2S — CID 56848713

IUPACN-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide
SMILESCN(c1ccc(NS(=O)(=O)c2cccnc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H22N8O2S/c1-28(16-7-10-29(13-16)21-18-6-9-23-20(18)25-14-26-21)19-5-4-15(11-24-19)27-32(30,31)17-3-2-8-22-12-17/h2-6,8-9,11-12,14,16,27H,7,10,13H2,1H3,(H,23,25,26)/t16-/m1/s1
InChIKeyKQYARIZVOOYXLN-MRXNPFEDSA-N
MW450.53 g/mol
LogP2.26
Rot. Bonds6

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

N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide (PubChem CID 56848713) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide
PubChem CID56848713
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide
SMILESCN(c1ccc(NS(=O)(=O)c2cccnc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C21H22N8O2S/c1-28(16-7-10-29(13-16)21-18-6-9-23-20(18)25-14-26-21)19-5-4-15(11-24-19)27-32(30,31)17-3-2-8-22-12-17/h2-6,8-9,11-12,14,16,27H,7,10,13H2,1H3,(H,23,25,26)/t16-/m1/s1
InChIKeyKQYARIZVOOYXLN-MRXNPFEDSA-N
XLogP2.26
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide?
The IUPAC name of N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide (CID 56848713) is N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide is CN(c1ccc(NS(=O)(=O)c2cccnc2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide?
The InChIKey is KQYARIZVOOYXLN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-28(16-7-10-29(13-16)21-18-6-9-23-20(18)25-14-26-21)19-5-4-15(11-24-19)27-32(30,31)17-3-2-8-22-12-17/h2-6,8-9,11-12,14,16,27H,7,10,13H2,1H3,(H,23,25,26)/t16-/m1/s1.
What are the key properties of N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide?
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide has a molecular weight of 450.53 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]pyridine-3-sulfonamide is sourced from PubChem (CID 56848713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).