N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide

C38H41N13O4 — CID 158588530

IUPACN-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESC#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC(=O)CCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1
InChIInChI=1S/C38H41N13O4/c1-2-25-20-41-37(42-21-25)49-12-14-50(15-13-49)38-43-22-27(23-44-38)36(54)40-10-17-55-16-9-28(52)6-4-3-5-11-51-35-32(34(39)45-24-46-35)33(48-51)31-19-26-18-29(53)7-8-30(26)47-31/h1,7-8,18-24,47,53H,3-6,9-17H2,(H,40,54)(H2,39,45,46)
InChIKeyHUDIHLDNLMWZNA-UHFFFAOYSA-N
MW743.83 g/mol
LogP3.12
Rot. Bonds16

About N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide

N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 158588530) has the molecular formula C38H41N13O4 and a molecular weight of 743.83 g/mol. Its IUPAC name is N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID158588530
Molecular FormulaC38H41N13O4
Molecular Weight743.83 g/mol
Exact Mass743.34
IUPAC NameN-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESC#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC(=O)CCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1
InChIInChI=1S/C38H41N13O4/c1-2-25-20-41-37(42-21-25)49-12-14-50(15-13-49)38-43-22-27(23-44-38)36(54)40-10-17-55-16-9-28(52)6-4-3-5-11-51-35-32(34(39)45-24-46-35)33(48-51)31-19-26-18-29(53)7-8-30(26)47-31/h1,7-8,18-24,47,53H,3-6,9-17H2,(H,40,54)(H2,39,45,46)
InChIKeyHUDIHLDNLMWZNA-UHFFFAOYSA-N
XLogP3.12
TPSA219.08 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.83
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 158588530) is N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is C#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC(=O)CCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1.
What is the InChIKey of N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is HUDIHLDNLMWZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N13O4/c1-2-25-20-41-37(42-21-25)49-12-14-50(15-13-49)38-43-22-27(23-44-38)36(54)40-10-17-55-16-9-28(52)6-4-3-5-11-51-35-32(34(39)45-24-46-35)33(48-51)31-19-26-18-29(53)7-8-30(26)47-31/h1,7-8,18-24,47,53H,3-6,9-17H2,(H,40,54)(H2,39,45,46).
What are the key properties of N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 743.83 g/mol, XLogP of 3.12, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 158588530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).