N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide

C27H32N8O2 — CID 67447374

IUPACN-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc3cccc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1
InChIInChI=1S/C27H32N8O2/c1-2-28-27(36)34-13-11-33(12-14-34)20-9-8-19-5-3-7-23(22(19)15-20)37-16-21-6-4-10-35(21)26-24-25(30-17-29-24)31-18-32-26/h3,5,7-9,15,17-18,21H,2,4,6,10-14,16H2,1H3,(H,28,36)(H,29,30,31,32)/t21-/m1/s1
InChIKeyBLYKHIJLDJAKRC-OAQYLSRUSA-N
MW500.61 g/mol
LogP3.41
Rot. Bonds6

About N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide

N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide (PubChem CID 67447374) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide
PubChem CID67447374
Molecular FormulaC27H32N8O2
Molecular Weight500.61 g/mol
Exact Mass500.26
IUPAC NameN-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2ccc3cccc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1
InChIInChI=1S/C27H32N8O2/c1-2-28-27(36)34-13-11-33(12-14-34)20-9-8-19-5-3-7-23(22(19)15-20)37-16-21-6-4-10-35(21)26-24-25(30-17-29-24)31-18-32-26/h3,5,7-9,15,17-18,21H,2,4,6,10-14,16H2,1H3,(H,28,36)(H,29,30,31,32)/t21-/m1/s1
InChIKeyBLYKHIJLDJAKRC-OAQYLSRUSA-N
XLogP3.41
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carbonyl]amino]butanoic acid
CID 67448234
tert-butyl N-[2-oxo-2-[4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazin-1-yl]ethyl]carbamate
CID 76800275
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
6-[(2R)-2-[[7-(3-propan-2-yloxypyrrolidin-1-yl)naphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 118084731
6-[(2R)-2-[(7-propan-2-yloxynaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 58534769
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
6-[2-[(7-nitronaphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 67446046
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
tert-butyl (3S)-3-(2-amino-2-oxoethyl)-4-oxo-5-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]pentanoate
CID 58483840
tert-butyl N-[(2S)-5-amino-1,5-dioxo-1-[[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]amino]pentan-2-yl]carbamate
CID 70245858
4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 67446413

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide (CID 67447374) is N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide is CCNC(=O)N1CCN(c2ccc3cccc(OC[C@H]4CCCN4c4ncnc5nc[nH]c45)c3c2)CC1.
What is the InChIKey of N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide?
The InChIKey is BLYKHIJLDJAKRC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-2-28-27(36)34-13-11-33(12-14-34)20-9-8-19-5-3-7-23(22(19)15-20)37-16-21-6-4-10-35(21)26-24-25(30-17-29-24)31-18-32-26/h3,5,7-9,15,17-18,21H,2,4,6,10-14,16H2,1H3,(H,28,36)(H,29,30,31,32)/t21-/m1/s1.
What are the key properties of N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide?
N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide has a molecular weight of 500.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 67447374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).