N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H21N5O2S — CID 118868942

IUPACN-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cnc3ccccc3c2)C1
InChIInChI=1S/C21H21N5O2S/c1-26(21-18-6-7-22-20(18)24-13-25-21)16-8-14(9-16)12-29(27,28)17-10-15-4-2-3-5-19(15)23-11-17/h2-7,10-11,13-14,16H,8-9,12H2,1H3,(H,22,24,25)
InChIKeyULCSWHXDOWVFMK-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.19
Rot. Bonds5

About N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868942) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868942
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cnc3ccccc3c2)C1
InChIInChI=1S/C21H21N5O2S/c1-26(21-18-6-7-22-20(18)24-13-25-21)16-8-14(9-16)12-29(27,28)17-10-15-4-2-3-5-19(15)23-11-17/h2-7,10-11,13-14,16H,8-9,12H2,1H3,(H,22,24,25)
InChIKeyULCSWHXDOWVFMK-UHFFFAOYSA-N
XLogP3.19
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868942) is N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cnc3ccccc3c2)C1.
What is the InChIKey of N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ULCSWHXDOWVFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-26(21-18-6-7-22-20(18)24-13-25-21)16-8-14(9-16)12-29(27,28)17-10-15-4-2-3-5-19(15)23-11-17/h2-7,10-11,13-14,16H,8-9,12H2,1H3,(H,22,24,25).
What are the key properties of N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(quinolin-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).