N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H23F2N5O2S — CID 118868769

IUPACN-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2Cc3ccccc3C(F)(F)C2)C1
InChIInChI=1S/C21H23F2N5O2S/c1-27(20-17-6-7-24-19(17)25-13-26-20)16-8-14(9-16)11-31(29,30)28-10-15-4-2-3-5-18(15)21(22,23)12-28/h2-7,13-14,16H,8-12H2,1H3,(H,24,25,26)
InChIKeyRKDYFKWEFAJOHF-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.11
Rot. Bonds5

About N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868769) has the molecular formula C21H23F2N5O2S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868769
Molecular FormulaC21H23F2N5O2S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC NameN-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2Cc3ccccc3C(F)(F)C2)C1
InChIInChI=1S/C21H23F2N5O2S/c1-27(20-17-6-7-24-19(17)25-13-26-20)16-8-14(9-16)11-31(29,30)28-10-15-4-2-3-5-18(15)21(22,23)12-28/h2-7,13-14,16H,8-12H2,1H3,(H,24,25,26)
InChIKeyRKDYFKWEFAJOHF-UHFFFAOYSA-N
XLogP3.11
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868769) is N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2Cc3ccccc3C(F)(F)C2)C1.
What is the InChIKey of N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RKDYFKWEFAJOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2S/c1-27(20-17-6-7-24-19(17)25-13-26-20)16-8-14(9-16)11-31(29,30)28-10-15-4-2-3-5-18(15)21(22,23)12-28/h2-7,13-14,16H,8-12H2,1H3,(H,24,25,26).
What are the key properties of N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.51 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).