tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate

C29H39Cl2N9O3 — CID 5328160

About tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate (PubChem CID 5328160) has the molecular formula C29H39Cl2N9O3 and a molecular weight of 632.60 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate
• PubChem CID: 5328160
• Molecular Formula: C29H39Cl2N9O3
• Molecular Weight: 632.60 g/mol
• Exact Mass: 631.26
• IUPAC Name: tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate
• SMILES: CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCCNC(=O)OC(C)(C)C)nc3n2)CC1
• InChI: InChI=1S/C29H39Cl2N9O3/c1-29(2,3)43-28(42)34-11-10-33-27(41)38-25-20(23-21(30)7-5-8-22(23)31)17-19-18-35-26(37-24(19)36-25)32-9-6-12-40-15-13-39(4)14-16-40/h5,7-8,17-18H,6,9-16H2,1-4H3,(H,34,42)(H3,32,33,35,36,37,38,41)
• InChIKey: MVTPOBLUFCMSQU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 136.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate (CID 5328160) is tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NCCNC(=O)OC(C)(C)C)nc3n2)CC1.

What is the InChIKey of tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate?

The InChIKey is MVTPOBLUFCMSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N9O3/c1-29(2,3)43-28(42)34-11-10-33-27(41)38-25-20(23-21(30)7-5-8-22(23)31)17-19-18-35-26(37-24(19)36-25)32-9-6-12-40-15-13-39(4)14-16-40/h5,7-8,17-18H,6,9-16H2,1-4H3,(H,34,42)(H3,32,33,35,36,37,38,41).

What are the key properties of tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate?

tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate has a molecular weight of 632.60 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 5328160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).