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

C26H28ClN9O2 — CID 67447823

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;hydrochloride
SMILESCl.N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C26H27N9O2.ClH/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);1H/t19-,21+;/m1./s1
InChIKeyDLRJHUJMZIWMKX-DGXMUYMBSA-N
MW534.02 g/mol
LogP3.21
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;hydrochloride

(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide;hydrochloride (PubChem CID 67447823) has the molecular formula C26H28ClN9O2 and a molecular weight of 534.02 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;hydrochloride.

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;hydrochloride
PubChem CID67447823
Molecular FormulaC26H28ClN9O2
Molecular Weight534.02 g/mol
Exact Mass533.21
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;hydrochloride
SMILESCl.N[C@@H](Cc1cnc[nH]1)C(=O)Nc1ccc2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2c1
InChIInChI=1S/C26H27N9O2.ClH/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);1H/t19-,21+;/m1./s1
InChIKeyDLRJHUJMZIWMKX-DGXMUYMBSA-N
XLogP3.21
TPSA150.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.02
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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;hydrochloride?
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;hydrochloride (CID 67447823) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is DLRJHUJMZIWMKX-DGXMUYMBSA-N. The full InChI is InChI=1S/C26H27N9O2.ClH/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);1H/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;hydrochloride?
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-yl]propanamide;hydrochloride has a molecular weight of 534.02 g/mol, XLogP of 3.21, 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;hydrochloride is sourced from PubChem (CID 67447823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).