[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate

C22H29N5O3S — CID 171087315

IUPAC[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate
SMILESCCC1(NC(=O)OCC2CC(c3cnc(Nc4ccc(S(N)=O)cc4)nc3)C2)CCC1
InChIInChI=1S/C22H29N5O3S/c1-2-22(8-3-9-22)27-21(28)30-14-15-10-16(11-15)17-12-24-20(25-13-17)26-18-4-6-19(7-5-18)31(23)29/h4-7,12-13,15-16H,2-3,8-11,14,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyKHJHURHRVRPWPJ-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.75
Rot. Bonds8

About [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate

[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate (PubChem CID 171087315) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate.

Molecular Properties

Compound Name[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate
PubChem CID171087315
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate
SMILESCCC1(NC(=O)OCC2CC(c3cnc(Nc4ccc(S(N)=O)cc4)nc3)C2)CCC1
InChIInChI=1S/C22H29N5O3S/c1-2-22(8-3-9-22)27-21(28)30-14-15-10-16(11-15)17-12-24-20(25-13-17)26-18-4-6-19(7-5-18)31(23)29/h4-7,12-13,15-16H,2-3,8-11,14,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyKHJHURHRVRPWPJ-UHFFFAOYSA-N
XLogP3.75
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
The IUPAC name of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate (CID 171087315) is [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate.
What is the SMILES notation for [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
The canonical SMILES for [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate is CCC1(NC(=O)OCC2CC(c3cnc(Nc4ccc(S(N)=O)cc4)nc3)C2)CCC1.
What is the InChIKey of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
The InChIKey is KHJHURHRVRPWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-2-22(8-3-9-22)27-21(28)30-14-15-10-16(11-15)17-12-24-20(25-13-17)26-18-4-6-19(7-5-18)31(23)29/h4-7,12-13,15-16H,2-3,8-11,14,23H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate?
[3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate has a molecular weight of 443.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-sulfinamoylanilino)pyrimidin-5-yl]cyclobutyl]methyl N-(1-ethylcyclobutyl)carbamate is sourced from PubChem (CID 171087315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).