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

C39H44N14O5 — CID 142467685

IUPACN-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESC#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1
InChIInChI=1S/C39H44N14O5/c1-2-26-21-43-38(44-22-26)51-11-13-52(14-12-51)39-45-23-28(24-46-39)37(56)42-9-16-58-18-17-57-15-7-32(55)41-8-3-4-10-53-36-33(35(40)47-25-48-36)34(50-53)31-20-27-19-29(54)5-6-30(27)49-31/h1,5-6,19-25,49,54H,3-4,7-18H2,(H,41,55)(H,42,56)(H2,40,47,48)
InChIKeyKXLHRZXQRNUCPX-UHFFFAOYSA-N
MW788.87 g/mol
LogP1.90
Rot. Bonds18

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

N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 142467685) has the molecular formula C39H44N14O5 and a molecular weight of 788.87 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID142467685
Molecular FormulaC39H44N14O5
Molecular Weight788.87 g/mol
Exact Mass788.36
IUPAC NameN-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESC#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1
InChIInChI=1S/C39H44N14O5/c1-2-26-21-43-38(44-22-26)51-11-13-52(14-12-51)39-45-23-28(24-46-39)37(56)42-9-16-58-18-17-57-15-7-32(55)41-8-3-4-10-53-36-33(35(40)47-25-48-36)34(50-53)31-20-27-19-29(54)5-6-30(27)49-31/h1,5-6,19-25,49,54H,3-4,7-18H2,(H,41,55)(H,42,56)(H2,40,47,48)
InChIKeyKXLHRZXQRNUCPX-UHFFFAOYSA-N
XLogP1.90
TPSA240.34 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.87
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 142467685) is N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is C#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1.
What is the InChIKey of N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is KXLHRZXQRNUCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N14O5/c1-2-26-21-43-38(44-22-26)51-11-13-52(14-12-51)39-45-23-28(24-46-39)37(56)42-9-16-58-18-17-57-15-7-32(55)41-8-3-4-10-53-36-33(35(40)47-25-48-36)34(50-53)31-20-27-19-29(54)5-6-30(27)49-31/h1,5-6,19-25,49,54H,3-4,7-18H2,(H,41,55)(H,42,56)(H2,40,47,48).
What are the key properties of N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 788.87 g/mol, XLogP of 1.90, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 142467685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).