1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C25H34N6S — CID 100790728

IUPAC1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCC3)n2)CC1
InChIInChI=1S/C25H34N6S/c1-18-10-13-30(14-11-18)22-16-23(31-15-12-19-6-2-3-7-20(19)17-31)28-24(27-22)29-25(32)26-21-8-4-5-9-21/h2-3,6-7,16,18,21H,4-5,8-15,17H2,1H3,(H2,26,27,28,29,32)
InChIKeyAKFZGNWSUPJGCL-UHFFFAOYSA-N
MW450.66 g/mol
LogP4.50
Rot. Bonds4

About 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100790728) has the molecular formula C25H34N6S and a molecular weight of 450.66 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100790728
Molecular FormulaC25H34N6S
Molecular Weight450.66 g/mol
Exact Mass450.26
IUPAC Name1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCC3)n2)CC1
InChIInChI=1S/C25H34N6S/c1-18-10-13-30(14-11-18)22-16-23(31-15-12-19-6-2-3-7-20(19)17-31)28-24(27-22)29-25(32)26-21-8-4-5-9-21/h2-3,6-7,16,18,21H,4-5,8-15,17H2,1H3,(H2,26,27,28,29,32)
InChIKeyAKFZGNWSUPJGCL-UHFFFAOYSA-N
XLogP4.50
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100791244
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791301
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790719
1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791120
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782765
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306
1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790726
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778160
1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588
1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045755
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522
1-cycloheptyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125046580

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100790728) is 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NC3CCCC3)n2)CC1.
What is the InChIKey of 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is AKFZGNWSUPJGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6S/c1-18-10-13-30(14-11-18)22-16-23(31-15-12-19-6-2-3-7-20(19)17-31)28-24(27-22)29-25(32)26-21-8-4-5-9-21/h2-3,6-7,16,18,21H,4-5,8-15,17H2,1H3,(H2,26,27,28,29,32).
What are the key properties of 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 450.66 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).