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

C21H26N6O3S — CID 118649778

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H26N6O3S/c1-25(13-16-3-5-17(30-2)6-4-16)31(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)
InChIKeyBPVCTGNGJUABNB-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.00
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 118649778) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID118649778
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H26N6O3S/c1-25(13-16-3-5-17(30-2)6-4-16)31(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)
InChIKeyBPVCTGNGJUABNB-UHFFFAOYSA-N
XLogP2.00
TPSA94.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 118649778) is N-[(4-methoxyphenyl)methyl]-N-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-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is COc1ccc(CN(C)S(=O)(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The InChIKey is BPVCTGNGJUABNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-25(13-16-3-5-17(30-2)6-4-16)31(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-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 442.55 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 118649778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).