tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C34H39N7O4 — CID 175271096

About tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 175271096) has the molecular formula C34H39N7O4 and a molecular weight of 609.73 g/mol. Its IUPAC name is tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 175271096
• Molecular Formula: C34H39N7O4
• Molecular Weight: 609.73 g/mol
• Exact Mass: 609.31
• IUPAC Name: tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccccc1-c1nc2c(cc1C#N)c(N1CCN(C(=O)OC(C)(C)C)CC1C)nc(=O)n2-c1c(C)ccnc1C(C)C
• InChI: InChI=1S/C34H39N7O4/c1-20(2)27-29(21(3)13-14-36-27)41-31-25(17-23(18-35)28(37-31)24-11-9-10-12-26(24)44-8)30(38-32(41)42)40-16-15-39(19-22(40)4)33(43)45-34(5,6)7/h9-14,17,20,22H,15-16,19H2,1-8H3
• InChIKey: RXLJBAOZMCMAND-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 126.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 175271096) is tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccccc1-c1nc2c(cc1C#N)c(N1CCN(C(=O)OC(C)(C)C)CC1C)nc(=O)n2-c1c(C)ccnc1C(C)C.

What is the InChIKey of tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is RXLJBAOZMCMAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O4/c1-20(2)27-29(21(3)13-14-36-27)41-31-25(17-23(18-35)28(37-31)24-11-9-10-12-26(24)44-8)30(38-32(41)42)40-16-15-39(19-22(40)4)33(43)45-34(5,6)7/h9-14,17,20,22H,15-16,19H2,1-8H3.

What are the key properties of tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 609.73 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-cyano-7-(2-methoxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175271096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).