tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate

C26H31Cl2N5O5 — CID 123991470

About tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate

tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 123991470) has the molecular formula C26H31Cl2N5O5 and a molecular weight of 564.47 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate
• PubChem CID: 123991470
• Molecular Formula: C26H31Cl2N5O5
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.17
• IUPAC Name: tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCCC4NC(=O)OC(C)(C)C)nc3n(C)c2=O)c1Cl
• InChI: InChI=1S/C26H31Cl2N5O5/c1-26(2,3)38-25(35)31-16-9-7-8-15(16)30-24-29-12-13-10-14(23(34)33(4)22(13)32-24)19-20(27)17(36-5)11-18(37-6)21(19)28/h10-12,15-16H,7-9H2,1-6H3,(H,31,35)(H,29,30,32)
• InChIKey: ADKSDAJHFJCTBF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate (CID 123991470) is tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCCC4NC(=O)OC(C)(C)C)nc3n(C)c2=O)c1Cl.

What is the InChIKey of tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate?

The InChIKey is ADKSDAJHFJCTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O5/c1-26(2,3)38-25(35)31-16-9-7-8-15(16)30-24-29-12-13-10-14(23(34)33(4)22(13)32-24)19-20(27)17(36-5)11-18(37-6)21(19)28/h10-12,15-16H,7-9H2,1-6H3,(H,31,35)(H,29,30,32).

What are the key properties of tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate?

tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 564.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 123991470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).