[2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C29H40N6O2S — CID 171473788

IUPAC[2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(NC2CCNCC2)nc(SC2CCCC2)n1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1
InChIInChI=1S/C29H40N6O2S/c36-26-19-35(16-12-25(26)34-15-11-20-5-1-2-6-21(20)18-34)28(37)24-17-27(31-22-9-13-30-14-10-22)33-29(32-24)38-23-7-3-4-8-23/h1-2,5-6,17,22-23,25-26,30,36H,3-4,7-16,18-19H2,(H,31,32,33)/t25-,26-/m1/s1
InChIKeyMKGNMNDLIUWZOQ-CLJLJLNGSA-N
MW536.75 g/mol
LogP3.31
Rot. Bonds6

About [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

[2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 171473788) has the molecular formula C29H40N6O2S and a molecular weight of 536.75 g/mol. Its IUPAC name is [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID171473788
Molecular FormulaC29H40N6O2S
Molecular Weight536.75 g/mol
Exact Mass536.29
IUPAC Name[2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cc(NC2CCNCC2)nc(SC2CCCC2)n1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1
InChIInChI=1S/C29H40N6O2S/c36-26-19-35(16-12-25(26)34-15-11-20-5-1-2-6-21(20)18-34)28(37)24-17-27(31-22-9-13-30-14-10-22)33-29(32-24)38-23-7-3-4-8-23/h1-2,5-6,17,22-23,25-26,30,36H,3-4,7-16,18-19H2,(H,31,32,33)/t25-,26-/m1/s1
InChIKeyMKGNMNDLIUWZOQ-CLJLJLNGSA-N
XLogP3.31
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.75
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 171473788) is [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is O=C(c1cc(NC2CCNCC2)nc(SC2CCCC2)n1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1.
What is the InChIKey of [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is MKGNMNDLIUWZOQ-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H40N6O2S/c36-26-19-35(16-12-25(26)34-15-11-20-5-1-2-6-21(20)18-34)28(37)24-17-27(31-22-9-13-30-14-10-22)33-29(32-24)38-23-7-3-4-8-23/h1-2,5-6,17,22-23,25-26,30,36H,3-4,7-16,18-19H2,(H,31,32,33)/t25-,26-/m1/s1.
What are the key properties of [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
[2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 536.75 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopentylsulfanyl-6-(piperidin-4-ylamino)pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 171473788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).