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

C25H28ClN7O — CID 135293861

IUPAC6-[(2R)-2-[[(6S)-6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESCn1ncc(Cl)c1C[C@H]1CCc2c(cccc2OC[C@H]2CCCN2c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C25H28ClN7O/c1-32-21(20(26)12-31-32)11-16-7-8-19-17(10-16)4-2-6-22(19)34-13-18-5-3-9-33(18)25-23-24(28-14-27-23)29-15-30-25/h2,4,6,12,14-16,18H,3,5,7-11,13H2,1H3,(H,27,28,29,30)/t16-,18+/m0/s1
InChIKeyGOJUYLGJNHOTCZ-FUHWJXTLSA-N
MW478.00 g/mol
LogP4.14
Rot. Bonds6

About 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

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 (PubChem CID 135293861) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(2R)-2-[[(6S)-6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
PubChem CID135293861
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC Name6-[(2R)-2-[[(6S)-6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
SMILESCn1ncc(Cl)c1C[C@H]1CCc2c(cccc2OC[C@H]2CCCN2c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C25H28ClN7O/c1-32-21(20(26)12-31-32)11-16-7-8-19-17(10-16)4-2-6-22(19)34-13-18-5-3-9-33(18)25-23-24(28-14-27-23)29-15-30-25/h2,4,6,12,14-16,18H,3,5,7-11,13H2,1H3,(H,27,28,29,30)/t16-,18+/m0/s1
InChIKeyGOJUYLGJNHOTCZ-FUHWJXTLSA-N
XLogP4.14
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(Cl)c1C[C@H]1CCc2c(cccc2OC[C@H]2CCCN2c2ncnc3nc[nH]c23)C1.
What is the InChIKey of 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?
The InChIKey is GOJUYLGJNHOTCZ-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-32-21(20(26)12-31-32)11-16-7-8-19-17(10-16)4-2-6-22(19)34-13-18-5-3-9-33(18)25-23-24(28-14-27-23)29-15-30-25/h2,4,6,12,14-16,18H,3,5,7-11,13H2,1H3,(H,27,28,29,30)/t16-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.00 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135293861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).