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

C20H21N7O2S2 — CID 56848711

IUPACN-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-sulfonamide
SMILESCN(c1ccc(NS(=O)(=O)c2cccs2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21N7O2S2/c1-26(15-7-9-27(12-15)20-16-6-8-21-19(16)23-13-24-20)17-5-4-14(11-22-17)25-31(28,29)18-3-2-10-30-18/h2-6,8,10-11,13,15,25H,7,9,12H2,1H3,(H,21,23,24)/t15-/m1/s1
InChIKeyUMKOZZLPFUPFRC-OAHLLOKOSA-N
MW455.57 g/mol
LogP2.93
Rot. Bonds6

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

N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-sulfonamide (PubChem CID 56848711) has the molecular formula C20H21N7O2S2 and a molecular weight of 455.57 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]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-sulfonamide
PubChem CID56848711
Molecular FormulaC20H21N7O2S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC NameN-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-sulfonamide
SMILESCN(c1ccc(NS(=O)(=O)c2cccs2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21N7O2S2/c1-26(15-7-9-27(12-15)20-16-6-8-21-19(16)23-13-24-20)17-5-4-14(11-22-17)25-31(28,29)18-3-2-10-30-18/h2-6,8,10-11,13,15,25H,7,9,12H2,1H3,(H,21,23,24)/t15-/m1/s1
InChIKeyUMKOZZLPFUPFRC-OAHLLOKOSA-N
XLogP2.93
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.93
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]thiophene-2-sulfonamide?
The IUPAC name of N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-sulfonamide (CID 56848711) is N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-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]thiophene-2-sulfonamide?
The canonical SMILES for N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-sulfonamide is CN(c1ccc(NS(=O)(=O)c2cccs2)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]thiophene-2-sulfonamide?
The InChIKey is UMKOZZLPFUPFRC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N7O2S2/c1-26(15-7-9-27(12-15)20-16-6-8-21-19(16)23-13-24-20)17-5-4-14(11-22-17)25-31(28,29)18-3-2-10-30-18/h2-6,8,10-11,13,15,25H,7,9,12H2,1H3,(H,21,23,24)/t15-/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]thiophene-2-sulfonamide?
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]thiophene-2-sulfonamide has a molecular weight of 455.57 g/mol, XLogP of 2.93, 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]thiophene-2-sulfonamide is sourced from PubChem (CID 56848711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).