N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane

C42H55N5O2 — CID 143163768

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.CC.c1ccc(CN2CCC(CCNc3ncnc4oc(-c5ccc(OCCN6CCCC6)cc5)c(-c5ccccc5)c34)CC2)cc1
InChIInChI=1S/C38H43N5O2.2C2H6/c1-3-9-30(10-4-1)27-43-23-18-29(19-24-43)17-20-39-37-35-34(31-11-5-2-6-12-31)36(45-38(35)41-28-40-37)32-13-15-33(16-14-32)44-26-25-42-21-7-8-22-42;2*1-2/h1-6,9-16,28-29H,7-8,17-27H2,(H,39,40,41);2*1-2H3
InChIKeyVQGRSKVDEHOMME-UHFFFAOYSA-N
MW661.94 g/mol
LogP9.80
Rot. Bonds12

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane

N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane (PubChem CID 143163768) has the molecular formula C42H55N5O2 and a molecular weight of 661.94 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane
PubChem CID143163768
Molecular FormulaC42H55N5O2
Molecular Weight661.94 g/mol
Exact Mass661.44
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.CC.c1ccc(CN2CCC(CCNc3ncnc4oc(-c5ccc(OCCN6CCCC6)cc5)c(-c5ccccc5)c34)CC2)cc1
InChIInChI=1S/C38H43N5O2.2C2H6/c1-3-9-30(10-4-1)27-43-23-18-29(19-24-43)17-20-39-37-35-34(31-11-5-2-6-12-31)36(45-38(35)41-28-40-37)32-13-15-33(16-14-32)44-26-25-42-21-7-8-22-42;2*1-2/h1-6,9-16,28-29H,7-8,17-27H2,(H,39,40,41);2*1-2H3
InChIKeyVQGRSKVDEHOMME-UHFFFAOYSA-N
XLogP9.80
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.94
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 11663866
5-phenyl-N-(2-piperazin-1-ylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 11684933
N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-6-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
CID 58603273
1-[3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]furo[2,3-b]pyridin-4-yl]propane-1,3-diamine
CID 68694122
5-(4-methoxyphenyl)-6-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)furo[2,3-d]pyrimidin-4-amine
CID 58603257
N'-(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 11236121
[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]methanol
CID 58016781
5-[3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]pent-1-en-2-ol
CID 89049958
tert-butyl 3-[[5-(4-methoxyphenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 58280098
6-(4-chlorophenyl)-5-methyl-N-(2-piperidin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
CID 11552448
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylmethoxyaniline
CID 54330265
N-(oxolan-2-ylmethyl)-5,6-diphenylfuro[2,3-d]pyrimidin-4-amine
CID 58603315

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane (CID 143163768) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane is CC.CC.c1ccc(CN2CCC(CCNc3ncnc4oc(-c5ccc(OCCN6CCCC6)cc5)c(-c5ccccc5)c34)CC2)cc1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane?
The InChIKey is VQGRSKVDEHOMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O2.2C2H6/c1-3-9-30(10-4-1)27-43-23-18-29(19-24-43)17-20-39-37-35-34(31-11-5-2-6-12-31)36(45-38(35)41-28-40-37)32-13-15-33(16-14-32)44-26-25-42-21-7-8-22-42;2*1-2/h1-6,9-16,28-29H,7-8,17-27H2,(H,39,40,41);2*1-2H3.
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane has a molecular weight of 661.94 g/mol, XLogP of 9.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 143163768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).