N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H23N5O3S — CID 118911588

About N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118911588) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 118911588
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)cc1
• InChI: InChI=1S/C20H23N5O3S/c1-24(19-16-7-10-21-18(16)22-13-23-19)17-11-25(12-20(17)8-9-20)29(26,27)15-5-3-14(28-2)4-6-15/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,21,22,23)/t17-/m0/s1
• InChIKey: GFHLUVWVWMNJTF-KRWDZBQOSA-N
• XLogP: 2.26
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118911588) is N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(S(=O)(=O)N2C[C@H](N(C)c3ncnc4[nH]ccc34)C3(CC3)C2)cc1.

What is the InChIKey of N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GFHLUVWVWMNJTF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-24(19-16-7-10-21-18(16)22-13-23-19)17-11-25(12-20(17)8-9-20)29(26,27)15-5-3-14(28-2)4-6-15/h3-7,10,13,17H,8-9,11-12H2,1-2H3,(H,21,22,23)/t17-/m0/s1.

What are the key properties of N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 413.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118911588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).