6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate

C34H49N7O4 — CID 142986419

About 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate

6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate (PubChem CID 142986419) has the molecular formula C34H49N7O4 and a molecular weight of 619.81 g/mol. Its IUPAC name is 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate.

Molecular Properties

• Compound Name: 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate
• PubChem CID: 142986419
• Molecular Formula: C34H49N7O4
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.38
• IUPAC Name: 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate
• SMILES: C=C(OCCCC)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC=O
• InChI: InChI=1S/C29H39N7O2.C5H10O2/c1-5-6-17-38-21(3)26-20(2)24-19-31-29(33-27(24)36(28(26)37)22-9-7-8-10-22)32-25-12-11-23(18-30-25)35-15-13-34(4)14-16-35;1-5(2,3)7-4-6/h11-12,18-19,22H,3,5-10,13-17H2,1-2,4H3,(H,30,31,32,33);4H,1-3H3
• InChIKey: AWQMZASWDBFJQG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate?

The IUPAC name of 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate (CID 142986419) is 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate.

What is the SMILES notation for 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate?

The canonical SMILES for 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate is C=C(OCCCC)c1c(C)c2cnc(Nc3ccc(N4CCN(C)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC=O.

What is the InChIKey of 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate?

The InChIKey is AWQMZASWDBFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2.C5H10O2/c1-5-6-17-38-21(3)26-20(2)24-19-31-29(33-27(24)36(28(26)37)22-9-7-8-10-22)32-25-12-11-23(18-30-25)35-15-13-34(4)14-16-35;1-5(2,3)7-4-6/h11-12,18-19,22H,3,5-10,13-17H2,1-2,4H3,(H,30,31,32,33);4H,1-3H3.

What are the key properties of 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate?

6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate has a molecular weight of 619.81 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-butoxyethenyl)-8-cyclopentyl-5-methyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one;tert-butyl formate is sourced from PubChem (CID 142986419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).