N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide

C40H50N16O3 — CID 166824392

About N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 166824392) has the molecular formula C40H50N16O3 and a molecular weight of 802.95 g/mol. Its IUPAC name is N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 166824392
• Molecular Formula: C40H50N16O3
• Molecular Weight: 802.95 g/mol
• Exact Mass: 802.43
• IUPAC Name: N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: NCc1cnc(N2CCN(C(=O)CCOCCN3CCN(c4ncc(C(=O)NCCCCn5nc(-c6ccc7[nH]ccc7c6)c6c(N)ncnc65)cn4)CC3)CC2)nc1
• InChI: InChI=1S/C40H50N16O3/c41-22-28-23-45-39(46-24-28)55-16-14-53(15-17-55)33(57)6-19-59-20-18-52-10-12-54(13-11-52)40-47-25-31(26-48-40)38(58)44-7-1-2-9-56-37-34(36(42)49-27-50-37)35(51-56)30-3-4-32-29(21-30)5-8-43-32/h3-5,8,21,23-27,43H,1-2,6-7,9-20,22,41H2,(H,44,58)(H2,42,49,50)
• InChIKey: JMDLNMPFMAYFDA-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 231.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.95
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 166824392) is N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide is NCc1cnc(N2CCN(C(=O)CCOCCN3CCN(c4ncc(C(=O)NCCCCn5nc(-c6ccc7[nH]ccc7c6)c6c(N)ncnc65)cn4)CC3)CC2)nc1.

What is the InChIKey of N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is JMDLNMPFMAYFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N16O3/c41-22-28-23-45-39(46-24-28)55-16-14-53(15-17-55)33(57)6-19-59-20-18-52-10-12-54(13-11-52)40-47-25-31(26-48-40)38(58)44-7-1-2-9-56-37-34(36(42)49-27-50-37)35(51-56)30-3-4-32-29(21-30)5-8-43-32/h3-5,8,21,23-27,43H,1-2,6-7,9-20,22,41H2,(H,44,58)(H2,42,49,50).

What are the key properties of N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide?

N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 802.95 g/mol, XLogP of 1.68, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-2-[4-[2-[3-[4-[5-(aminomethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 166824392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).