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

C17H21N7O2S — CID 56848946

IUPACN-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C17H21N7O2S/c1-18-27(25,26)13-3-4-15(20-9-13)23(2)12-6-8-24(10-12)17-14-5-7-19-16(14)21-11-22-17/h3-5,7,9,11-12,18H,6,8,10H2,1-2H3,(H,19,21,22)/t12-/m1/s1
InChIKeyPTOGBIZUKQEYHC-GFCCVEGCSA-N
MW387.47 g/mol
LogP0.98
Rot. Bonds5

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

N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (PubChem CID 56848946) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
PubChem CID56848946
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC NameN-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C17H21N7O2S/c1-18-27(25,26)13-3-4-15(20-9-13)23(2)12-6-8-24(10-12)17-14-5-7-19-16(14)21-11-22-17/h3-5,7,9,11-12,18H,6,8,10H2,1-2H3,(H,19,21,22)/t12-/m1/s1
InChIKeyPTOGBIZUKQEYHC-GFCCVEGCSA-N
XLogP0.98
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The IUPAC name of N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (CID 56848946) is N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide.
What is the SMILES notation for N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The canonical SMILES for N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is CNS(=O)(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1.
What is the InChIKey of N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The InChIKey is PTOGBIZUKQEYHC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-18-27(25,26)13-3-4-15(20-9-13)23(2)12-6-8-24(10-12)17-14-5-7-19-16(14)21-11-22-17/h3-5,7,9,11-12,18H,6,8,10H2,1-2H3,(H,19,21,22)/t12-/m1/s1.
What are the key properties of N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide has a molecular weight of 387.47 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 56848946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).