2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide

C26H27N9O2 — CID 67447067

IUPAC2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide
SMILESNC(Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(O[C@@H](c3ncnc4nc[nH]c34)C3CCCN3)c2c1
InChIInChI=1S/C26H27N9O2/c27-19(10-17-11-28-12-30-17)26(36)35-16-7-6-15-3-1-5-21(18(15)9-16)37-24(20-4-2-8-29-20)22-23-25(33-13-31-22)34-14-32-23/h1,3,5-7,9,11-14,19-20,24,29H,2,4,8,10,27H2,(H,28,30)(H,35,36)(H,31,32,33,34)/t19?,20?,24-/m1/s1
InChIKeyHOLJLLGIZLORMF-ZSHKSDETSA-N
MW497.56 g/mol
LogP2.61
Rot. Bonds8

About 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide

2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide (PubChem CID 67447067) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide
PubChem CID67447067
Molecular FormulaC26H27N9O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide
SMILESNC(Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(O[C@@H](c3ncnc4nc[nH]c34)C3CCCN3)c2c1
InChIInChI=1S/C26H27N9O2/c27-19(10-17-11-28-12-30-17)26(36)35-16-7-6-15-3-1-5-21(18(15)9-16)37-24(20-4-2-8-29-20)22-23-25(33-13-31-22)34-14-32-23/h1,3,5-7,9,11-14,19-20,24,29H,2,4,8,10,27H2,(H,28,30)(H,35,36)(H,31,32,33,34)/t19?,20?,24-/m1/s1
InChIKeyHOLJLLGIZLORMF-ZSHKSDETSA-N
XLogP2.61
TPSA159.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide (CID 67447067) is 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide is NC(Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(O[C@@H](c3ncnc4nc[nH]c34)C3CCCN3)c2c1.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide?
The InChIKey is HOLJLLGIZLORMF-ZSHKSDETSA-N. The full InChI is InChI=1S/C26H27N9O2/c27-19(10-17-11-28-12-30-17)26(36)35-16-7-6-15-3-1-5-21(18(15)9-16)37-24(20-4-2-8-29-20)22-23-25(33-13-31-22)34-14-32-23/h1,3,5-7,9,11-14,19-20,24,29H,2,4,8,10,27H2,(H,28,30)(H,35,36)(H,31,32,33,34)/t19?,20?,24-/m1/s1.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide?
2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide has a molecular weight of 497.56 g/mol, XLogP of 2.61, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)-N-[8-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]naphthalen-2-yl]propanamide is sourced from PubChem (CID 67447067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).