3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde

C19H21N5OS — CID 156816657

IUPAC3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde
SMILESCSNCc1cccc(-c2cn(C3CC(C=O)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C19H21N5OS/c1-26-23-8-12-3-2-4-14(5-12)16-9-24(15-6-13(7-15)10-25)19-17(16)18(20)21-11-22-19/h2-5,9-11,13,15,23H,6-8H2,1H3,(H2,20,21,22)
InChIKeyDNBQOUFXDWJHPU-UHFFFAOYSA-N
MW367.48 g/mol
LogP3.20
Rot. Bonds6

About 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde

3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde (PubChem CID 156816657) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde
PubChem CID156816657
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde
SMILESCSNCc1cccc(-c2cn(C3CC(C=O)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C19H21N5OS/c1-26-23-8-12-3-2-4-14(5-12)16-9-24(15-6-13(7-15)10-25)19-17(16)18(20)21-11-22-19/h2-5,9-11,13,15,23H,6-8H2,1H3,(H2,20,21,22)
InChIKeyDNBQOUFXDWJHPU-UHFFFAOYSA-N
XLogP3.20
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methyl-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156816536
N-[[3-[4-amino-7-(3-methylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]methanesulfinamide
CID 166696626
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
1-[[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]-3-[(4-methoxyphenyl)methyl]urea
CID 67238184
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-diethoxyphosphorylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156817017
[3-[4-amino-5-(3-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl 4-methylbenzenesulfonate
CID 86667204
methyl (2R)-1-[[3-[4-amino-5-[3-(oxan-2-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutyl]methyl]pyrrolidine-2-carboxylate
CID 67980636
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 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde?
The IUPAC name of 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde (CID 156816657) is 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde?
The canonical SMILES for 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde is CSNCc1cccc(-c2cn(C3CC(C=O)C3)c3ncnc(N)c23)c1.
What is the InChIKey of 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde?
The InChIKey is DNBQOUFXDWJHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c1-26-23-8-12-3-2-4-14(5-12)16-9-24(15-6-13(7-15)10-25)19-17(16)18(20)21-11-22-19/h2-5,9-11,13,15,23H,6-8H2,1H3,(H2,20,21,22).
What are the key properties of 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde?
3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde has a molecular weight of 367.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[3-[(methylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 156816657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).