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

C19H25N7O3S — CID 56848891

IUPACN-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C19H25N7O3S/c1-25(17-4-3-15(11-21-17)30(27,28)24-8-10-29-2)14-6-9-26(12-14)19-16-5-7-20-18(16)22-13-23-19/h3-5,7,11,13-14,24H,6,8-10,12H2,1-2H3,(H,20,22,23)/t14-/m1/s1
InChIKeyPAZWAMVAKGTXCG-CQSZACIVSA-N
MW431.52 g/mol
LogP0.99
Rot. Bonds8

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

N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (PubChem CID 56848891) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
PubChem CID56848891
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC NameN-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1
InChIInChI=1S/C19H25N7O3S/c1-25(17-4-3-15(11-21-17)30(27,28)24-8-10-29-2)14-6-9-26(12-14)19-16-5-7-20-18(16)22-13-23-19/h3-5,7,11,13-14,24H,6,8-10,12H2,1-2H3,(H,20,22,23)/t14-/m1/s1
InChIKeyPAZWAMVAKGTXCG-CQSZACIVSA-N
XLogP0.99
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The IUPAC name of N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide (CID 56848891) is N-(2-methoxyethyl)-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-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is COCCNS(=O)(=O)c1ccc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)nc1.
What is the InChIKey of N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
The InChIKey is PAZWAMVAKGTXCG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-25(17-4-3-15(11-21-17)30(27,28)24-8-10-29-2)14-6-9-26(12-14)19-16-5-7-20-18(16)22-13-23-19/h3-5,7,11,13-14,24H,6,8-10,12H2,1-2H3,(H,20,22,23)/t14-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide?
N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide has a molecular weight of 431.52 g/mol, XLogP of 0.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide is sourced from PubChem (CID 56848891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).