tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate

C29H41N7O5 — CID 90427130

About tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate (PubChem CID 90427130) has the molecular formula C29H41N7O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate
• PubChem CID: 90427130
• Molecular Formula: C29H41N7O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.32
• IUPAC Name: tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate
• SMILES: Cc1nnn(C)c1-c1nc(-c2cccc(OCC(O)CN(C)C(=O)OC(C)(C)C)c2)nc(NC2CCOCC2)c1C
• InChI: InChI=1S/C29H41N7O5/c1-18-24(25-19(2)33-34-36(25)7)31-27(32-26(18)30-21-11-13-39-14-12-21)20-9-8-10-23(15-20)40-17-22(37)16-35(6)28(38)41-29(3,4)5/h8-10,15,21-22,37H,11-14,16-17H2,1-7H3,(H,30,31,32)
• InChIKey: LTXXNXAOLFLUEB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 136.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate (CID 90427130) is tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate is Cc1nnn(C)c1-c1nc(-c2cccc(OCC(O)CN(C)C(=O)OC(C)(C)C)c2)nc(NC2CCOCC2)c1C.

What is the InChIKey of tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate?

The InChIKey is LTXXNXAOLFLUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O5/c1-18-24(25-19(2)33-34-36(25)7)31-27(32-26(18)30-21-11-13-39-14-12-21)20-9-8-10-23(15-20)40-17-22(37)16-35(6)28(38)41-29(3,4)5/h8-10,15,21-22,37H,11-14,16-17H2,1-7H3,(H,30,31,32).

What are the key properties of tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate?

tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate has a molecular weight of 567.69 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-(3,5-dimethyltriazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-2-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 90427130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).