(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one

C25H26ClN7O2 — CID 58483885

About (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one

(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 58483885) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

• Compound Name: (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
• PubChem CID: 58483885
• Molecular Formula: C25H26ClN7O2
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.18
• IUPAC Name: (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
• SMILES: Cn1ncc(Cl)c1C[C@@H]1CCc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)cccc2C1=O
• InChI: InChI=1S/C25H26ClN7O2/c1-32-20(19(26)11-31-32)10-15-7-8-17-18(23(15)34)5-2-6-21(17)35-12-16-4-3-9-33(16)25-22-24(28-13-27-22)29-14-30-25/h2,5-6,11,13-16H,3-4,7-10,12H2,1H3,(H,27,28,29,30)/t15-,16+/m0/s1
• InChIKey: HPHKYRLNRBJRQA-JKSUJKDBSA-N
• XLogP: 3.78
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?

The IUPAC name of (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one (CID 58483885) is (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one.

What is the SMILES notation for (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?

The canonical SMILES for (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one is Cn1ncc(Cl)c1C[C@@H]1CCc2c(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)cccc2C1=O.

What is the InChIKey of (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?

The InChIKey is HPHKYRLNRBJRQA-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-32-20(19(26)11-31-32)10-15-7-8-17-18(23(15)34)5-2-6-21(17)35-12-16-4-3-9-33(16)25-22-24(28-13-27-22)29-14-30-25/h2,5-6,11,13-16H,3-4,7-10,12H2,1H3,(H,27,28,29,30)/t15-,16+/m0/s1.

What are the key properties of (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one?

(2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 491.98 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 58483885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).