N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

C21H26N6O2S — CID 118649779

IUPACN-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCc1ccc(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H26N6O2S/c1-16-3-5-17(6-4-16)13-25(2)30(28,29)27-12-11-26(14-21(27)8-9-21)20-18-7-10-22-19(18)23-15-24-20/h3-7,10,15H,8-9,11-14H2,1-2H3,(H,22,23,24)
InChIKeyXYQIFCQYAXPHMN-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.30
Rot. Bonds5

About N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 118649779) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID118649779
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC NameN-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCc1ccc(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H26N6O2S/c1-16-3-5-17(6-4-16)13-25(2)30(28,29)27-12-11-26(14-21(27)8-9-21)20-18-7-10-22-19(18)23-15-24-20/h3-7,10,15H,8-9,11-14H2,1-2H3,(H,22,23,24)
InChIKeyXYQIFCQYAXPHMN-UHFFFAOYSA-N
XLogP2.30
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 118649779) is N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.
What is the SMILES notation for N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The canonical SMILES for N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is Cc1ccc(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.
What is the InChIKey of N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The InChIKey is XYQIFCQYAXPHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-16-3-5-17(6-4-16)13-25(2)30(28,29)27-12-11-26(14-21(27)8-9-21)20-18-7-10-22-19(18)23-15-24-20/h3-7,10,15H,8-9,11-14H2,1-2H3,(H,22,23,24).
What are the key properties of N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 426.55 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 118649779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).