N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide

C19H23N5OS — CID 166696626

IUPACN-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide
SMILESCC1CC(n2cc(-c3cccc(CNS(C)=O)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H23N5OS/c1-12-6-15(7-12)24-10-16(17-18(20)21-11-22-19(17)24)14-5-3-4-13(8-14)9-23-26(2)25/h3-5,8,10-12,15,23H,6-7,9H2,1-2H3,(H2,20,21,22)
InChIKeyRGDRQBODNBSQCN-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.03
Rot. Bonds5

About N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide

N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide (PubChem CID 166696626) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide
PubChem CID166696626
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC NameN-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide
SMILESCC1CC(n2cc(-c3cccc(CNS(C)=O)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C19H23N5OS/c1-12-6-15(7-12)24-10-16(17-18(20)21-11-22-19(17)24)14-5-3-4-13(8-14)9-23-26(2)25/h3-5,8,10-12,15,23H,6-7,9H2,1-2H3,(H2,20,21,22)
InChIKeyRGDRQBODNBSQCN-UHFFFAOYSA-N
XLogP3.03
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide with MolForge

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Related Compounds

3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde
CID 156816657
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156817160
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156816520
5-phenyl-7-(3-phenylmethoxycyclobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 54420151
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156817017
7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156816536
7-[3-[(3-methylpiperidin-1-yl)methyl]cyclobutyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 174472431
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 86667204
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
1-[4-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59757863
N-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-4-methylpiperazine-1-carboxamide
CID 10142989
7-[4-(dimethylamino)cyclohexyl]-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10366034

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide?
The IUPAC name of N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide (CID 166696626) is N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide?
The canonical SMILES for N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide is CC1CC(n2cc(-c3cccc(CNS(C)=O)c3)c3c(N)ncnc32)C1.
What is the InChIKey of N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide?
The InChIKey is RGDRQBODNBSQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-12-6-15(7-12)24-10-16(17-18(20)21-11-22-19(17)24)14-5-3-4-13(8-14)9-23-26(2)25/h3-5,8,10-12,15,23H,6-7,9H2,1-2H3,(H2,20,21,22).
What are the key properties of N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide?
N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide has a molecular weight of 369.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide is sourced from PubChem (CID 166696626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).