tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane

C34H45N7O4 — CID 144692984

About tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane

tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane (PubChem CID 144692984) has the molecular formula C34H45N7O4 and a molecular weight of 615.78 g/mol. Its IUPAC name is tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
• PubChem CID: 144692984
• Molecular Formula: C34H45N7O4
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.35
• IUPAC Name: tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
• SMILES: CC.CCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc2n(-c2cccc(NC(=O)OC(C)(C)C)c2)c1=O
• InChI: InChI=1S/C32H39N7O4.C2H6/c1-7-21-17-22-20-33-30(35-26-12-11-24(19-27(26)42-6)38-15-13-37(5)14-16-38)36-28(22)39(29(21)40)25-10-8-9-23(18-25)34-31(41)43-32(2,3)4;1-2/h8-12,17-20H,7,13-16H2,1-6H3,(H,34,41)(H,33,35,36);1-2H3
• InChIKey: MCQSCVZXAGFXNP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane?

The IUPAC name of tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane (CID 144692984) is tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane.

What is the SMILES notation for tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane?

The canonical SMILES for tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane is CC.CCc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc2n(-c2cccc(NC(=O)OC(C)(C)C)c2)c1=O.

What is the InChIKey of tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane?

The InChIKey is MCQSCVZXAGFXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O4.C2H6/c1-7-21-17-22-20-33-30(35-26-12-11-24(19-27(26)42-6)38-15-13-37(5)14-16-38)36-28(22)39(29(21)40)25-10-8-9-23(18-25)34-31(41)43-32(2,3)4;1-2/h8-12,17-20H,7,13-16H2,1-6H3,(H,34,41)(H,33,35,36);1-2H3.

What are the key properties of tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane?

tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane has a molecular weight of 615.78 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane is sourced from PubChem (CID 144692984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).