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N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H26N4O3S — CID 118868991

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)Oc1cccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H26N4O3S/c1-14(2)28-17-5-4-6-18(11-17)29(26,27)12-15-9-16(10-15)25(3)21-19-7-8-22-20(19)23-13-24-21/h4-8,11,13-16H,9-10,12H2,1-3H3,(H,22,23,24)
InChIKeyXQDJIZPXYHDJDG-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.43
Rot. Bonds7

About N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868991) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868991
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)Oc1cccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C21H26N4O3S/c1-14(2)28-17-5-4-6-18(11-17)29(26,27)12-15-9-16(10-15)25(3)21-19-7-8-22-20(19)23-13-24-21/h4-8,11,13-16H,9-10,12H2,1-3H3,(H,22,23,24)
InChIKeyXQDJIZPXYHDJDG-UHFFFAOYSA-N
XLogP3.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.43
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-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868991) is N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)Oc1cccc(S(=O)(=O)CC2CC(N(C)c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XQDJIZPXYHDJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14(2)28-17-5-4-6-18(11-17)29(26,27)12-15-9-16(10-15)25(3)21-19-7-8-22-20(19)23-13-24-21/h4-8,11,13-16H,9-10,12H2,1-3H3,(H,22,23,24).
What are the key properties of N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 414.53 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[(3-propan-2-yloxyphenyl)sulfonylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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