tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C31H35N7O4S — CID 129072592

About tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 129072592) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 129072592
• Molecular Formula: C31H35N7O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.25
• IUPAC Name: tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ncnc4c(C5=CCN(C(=O)OC(C)(C)C)CC5)csc34)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C31H35N7O4S/c1-17-21-14-32-29(36-27(21)38(20-8-6-7-9-20)28(40)23(17)18(2)39)35-26-25-24(33-16-34-26)22(15-43-25)19-10-12-37(13-11-19)30(41)42-31(3,4)5/h10,14-16,20H,6-9,11-13H2,1-5H3,(H,32,33,34,35,36)
• InChIKey: DCKJVHJYVBKPBW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 129072592) is tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(=O)c1c(C)c2cnc(Nc3ncnc4c(C5=CCN(C(=O)OC(C)(C)C)CC5)csc34)nc2n(C2CCCC2)c1=O.

What is the InChIKey of tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is DCKJVHJYVBKPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-17-21-14-32-29(36-27(21)38(20-8-6-7-9-20)28(40)23(17)18(2)39)35-26-25-24(33-16-34-26)22(15-43-25)19-10-12-37(13-11-19)30(41)42-31(3,4)5/h10,14-16,20H,6-9,11-13H2,1-5H3,(H,32,33,34,35,36).

What are the key properties of tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 601.73 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 129072592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).