(2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol

C24H27N7O2 — CID 135293984

IUPAC(2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESOC1c2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2CC[C@H]1Cc1ccn[nH]1
InChIInChI=1S/C24H27N7O2/c32-22-15(11-16-8-9-29-30-16)6-7-18-19(22)4-1-5-20(18)33-12-17-3-2-10-31(17)24-21-23(26-13-25-21)27-14-28-24/h1,4-5,8-9,13-15,17,22,32H,2-3,6-7,10-12H2,(H,29,30)(H,25,26,27,28)/t15-,17+,22?/m0/s1
InChIKeyACTOVHMJLWAUFN-DHVIMCKQSA-N
MW445.53 g/mol
LogP2.96
Rot. Bonds6

About (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol

(2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 135293984) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID135293984
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name(2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESOC1c2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2CC[C@H]1Cc1ccn[nH]1
InChIInChI=1S/C24H27N7O2/c32-22-15(11-16-8-9-29-30-16)6-7-18-19(22)4-1-5-20(18)33-12-17-3-2-10-31(17)24-21-23(26-13-25-21)27-14-28-24/h1,4-5,8-9,13-15,17,22,32H,2-3,6-7,10-12H2,(H,29,30)(H,25,26,27,28)/t15-,17+,22?/m0/s1
InChIKeyACTOVHMJLWAUFN-DHVIMCKQSA-N
XLogP2.96
TPSA115.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol with MolForge

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Related Compounds

8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 67445125
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 44553051
8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]naphthalen-2-ol
CID 67446443
(2R)-2-(1H-imidazol-5-ylmethyl)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 58483822
2-[1-oxo-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydronaphthalen-2-ylidene]acetic acid
CID 123676927
3-amino-4-oxo-4-[8-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 67445465
(3S)-3-amino-4-oxo-4-[8-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butanamide
CID 58483924
4-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-8-(trifluoromethoxy)quinoline
CID 135284983
6-[(2R)-2-[[(6S)-6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 135293861
4-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]isoquinoline
CID 67446413

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol (CID 135293984) is (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol is OC1c2cccc(OC[C@H]3CCCN3c3ncnc4nc[nH]c34)c2CC[C@H]1Cc1ccn[nH]1.
What is the InChIKey of (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is ACTOVHMJLWAUFN-DHVIMCKQSA-N. The full InChI is InChI=1S/C24H27N7O2/c32-22-15(11-16-8-9-29-30-16)6-7-18-19(22)4-1-5-20(18)33-12-17-3-2-10-31(17)24-21-23(26-13-25-21)27-14-28-24/h1,4-5,8-9,13-15,17,22,32H,2-3,6-7,10-12H2,(H,29,30)(H,25,26,27,28)/t15-,17+,22?/m0/s1.
What are the key properties of (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol?
(2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 445.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]-2-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 135293984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).