N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine

C20H26N8O2S — CID 56848892

IUPACN-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCN(c1ccc(S(=O)(=O)N2CCNCC2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H26N8O2S/c1-26(15-5-9-27(13-15)20-17-4-6-22-19(17)24-14-25-20)18-3-2-16(12-23-18)31(29,30)28-10-7-21-8-11-28/h2-4,6,12,14-15,21H,5,7-11,13H2,1H3,(H,22,24,25)/t15-/m1/s1
InChIKeyDATCYHIQUSJZTG-OAHLLOKOSA-N
MW442.55 g/mol
LogP0.66
Rot. Bonds5

About N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine

N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine (PubChem CID 56848892) has the molecular formula C20H26N8O2S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
PubChem CID56848892
Molecular FormulaC20H26N8O2S
Molecular Weight442.55 g/mol
Exact Mass442.19
IUPAC NameN-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
SMILESCN(c1ccc(S(=O)(=O)N2CCNCC2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H26N8O2S/c1-26(15-5-9-27(13-15)20-17-4-6-22-19(17)24-14-25-20)18-3-2-16(12-23-18)31(29,30)28-10-7-21-8-11-28/h2-4,6,12,14-15,21H,5,7-11,13H2,1H3,(H,22,24,25)/t15-/m1/s1
InChIKeyDATCYHIQUSJZTG-OAHLLOKOSA-N
XLogP0.66
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine (CID 56848892) is N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine is CN(c1ccc(S(=O)(=O)N2CCNCC2)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is DATCYHIQUSJZTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N8O2S/c1-26(15-5-9-27(13-15)20-17-4-6-22-19(17)24-14-25-20)18-3-2-16(12-23-18)31(29,30)28-10-7-21-8-11-28/h2-4,6,12,14-15,21H,5,7-11,13H2,1H3,(H,22,24,25)/t15-/m1/s1.
What are the key properties of N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine?
N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 442.55 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-piperazin-1-ylsulfonyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 56848892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).