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

C26H27N9O2 — CID 67447061

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C26H27N9O2/c27-21(10-18-11-28-13-29-18)26(36)34-17-7-6-16-3-1-5-22(20(16)9-17)37-12-19-4-2-8-35(19)25-23-24(31-14-30-23)32-15-33-25/h1,3,5-7,9,11,13-15,19,21H,2,4,8,10,12,27H2,(H,28,29)(H,34,36)(H,30,31,32,33)/t19-,21+/m1/s1
InChIKeyJYKOHHSWJWCXMM-CTNGQTDRSA-N
MW497.56 g/mol
LogP2.79
Rot. Bonds8

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

(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide (PubChem CID 67447061) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide
PubChem CID67447061
Molecular FormulaC26H27N9O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C26H27N9O2/c27-21(10-18-11-28-13-29-18)26(36)34-17-7-6-16-3-1-5-22(20(16)9-17)37-12-19-4-2-8-35(19)25-23-24(31-14-30-23)32-15-33-25/h1,3,5-7,9,11,13-15,19,21H,2,4,8,10,12,27H2,(H,28,29)(H,34,36)(H,30,31,32,33)/t19-,21+/m1/s1
InChIKeyJYKOHHSWJWCXMM-CTNGQTDRSA-N
XLogP2.79
TPSA150.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide (CID 67447061) is (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide is N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide?
The InChIKey is JYKOHHSWJWCXMM-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H27N9O2/c27-21(10-18-11-28-13-29-18)26(36)34-17-7-6-16-3-1-5-22(20(16)9-17)37-12-19-4-2-8-35(19)25-23-24(31-14-30-23)32-15-33-25/h1,3,5-7,9,11,13-15,19,21H,2,4,8,10,12,27H2,(H,28,29)(H,34,36)(H,30,31,32,33)/t19-,21+/m1/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide?
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide has a molecular weight of 497.56 g/mol, XLogP of 2.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide is sourced from PubChem (CID 67447061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).