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

C37H40N14O4 — CID 142467696

IUPACN-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESC#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1
InChIInChI=1S/C37H40N14O4/c1-2-24-19-41-36(42-20-24)49-11-13-50(14-12-49)37-43-21-26(22-44-37)35(54)40-9-16-55-15-7-30(53)39-8-3-4-10-51-34-31(33(38)45-23-46-34)32(48-51)29-18-25-17-27(52)5-6-28(25)47-29/h1,5-6,17-23,47,52H,3-4,7-16H2,(H,39,53)(H,40,54)(H2,38,45,46)
InChIKeyARIRQGNLSHMFLY-UHFFFAOYSA-N
MW744.82 g/mol
LogP1.88
Rot. Bonds15

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

N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 142467696) has the molecular formula C37H40N14O4 and a molecular weight of 744.82 g/mol. Its IUPAC name is N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID142467696
Molecular FormulaC37H40N14O4
Molecular Weight744.82 g/mol
Exact Mass744.34
IUPAC NameN-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESC#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1
InChIInChI=1S/C37H40N14O4/c1-2-24-19-41-36(42-20-24)49-11-13-50(14-12-49)37-43-21-26(22-44-37)35(54)40-9-16-55-15-7-30(53)39-8-3-4-10-51-34-31(33(38)45-23-46-34)32(48-51)29-18-25-17-27(52)5-6-28(25)47-29/h1,5-6,17-23,47,52H,3-4,7-16H2,(H,39,53)(H,40,54)(H2,38,45,46)
InChIKeyARIRQGNLSHMFLY-UHFFFAOYSA-N
XLogP1.88
TPSA231.11 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.82
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]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-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 142467696) is N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is C#Cc1cnc(N2CCN(c3ncc(C(=O)NCCOCCC(=O)NCCCCn4nc(-c5cc6cc(O)ccc6[nH]5)c5c(N)ncnc54)cn3)CC2)nc1.
What is the InChIKey of N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is ARIRQGNLSHMFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N14O4/c1-2-24-19-41-36(42-20-24)49-11-13-50(14-12-49)37-43-21-26(22-44-37)35(54)40-9-16-55-15-7-30(53)39-8-3-4-10-51-34-31(33(38)45-23-46-34)32(48-51)29-18-25-17-27(52)5-6-28(25)47-29/h1,5-6,17-23,47,52H,3-4,7-16H2,(H,39,53)(H,40,54)(H2,38,45,46).
What are the key properties of N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 744.82 g/mol, XLogP of 1.88, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butylamino]-3-oxopropoxy]ethyl]-2-[4-(5-ethynylpyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 142467696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).