[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

C22H26N6O3S — CID 70808325

IUPAC[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESNCCCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C22H26N6O3S/c23-9-1-13-32(30,31)17-4-2-16(3-5-17)21(29)28-12-11-27(14-22(28)7-8-22)20-18-6-10-24-19(18)25-15-26-20/h2-6,10,15H,1,7-9,11-14,23H2,(H,24,25,26)
InChIKeyUYXZKBTYWUSCSE-UHFFFAOYSA-N
MW454.56 g/mol
LogP1.58
Rot. Bonds6

About [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone

[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (PubChem CID 70808325) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
PubChem CID70808325
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
SMILESNCCCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C22H26N6O3S/c23-9-1-13-32(30,31)17-4-2-16(3-5-17)21(29)28-12-11-27(14-22(28)7-8-22)20-18-6-10-24-19(18)25-15-26-20/h2-6,10,15H,1,7-9,11-14,23H2,(H,24,25,26)
InChIKeyUYXZKBTYWUSCSE-UHFFFAOYSA-N
XLogP1.58
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
CID 66888562
(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid
CID 123654617
CID 123458282
CID 123458282
4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
CID 57477508
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide
CID 66899190
3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
CID 57477514
2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide
CID 66898983
[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808205
(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123344595
5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
CID 57477383

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The IUPAC name of [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone (CID 70808325) is [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone.
What is the SMILES notation for [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The canonical SMILES for [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is NCCCS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.
What is the InChIKey of [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
The InChIKey is UYXZKBTYWUSCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c23-9-1-13-32(30,31)17-4-2-16(3-5-17)21(29)28-12-11-27(14-22(28)7-8-22)20-18-6-10-24-19(18)25-15-26-20/h2-6,10,15H,1,7-9,11-14,23H2,(H,24,25,26).
What are the key properties of [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone?
[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone has a molecular weight of 454.56 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone is sourced from PubChem (CID 70808325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).