1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea

C26H29FN6S — CID 100783277

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C26H29FN6S/c27-22-10-8-19(9-11-22)17-28-26(34)31-25-29-23(32-13-4-1-5-14-32)16-24(30-25)33-15-12-20-6-2-3-7-21(20)18-33/h2-3,6-11,16H,1,4-5,12-15,17-18H2,(H2,28,29,30,31,34)
InChIKeyQZPBMUIVSHGEHA-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.66
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 100783277) has the molecular formula C26H29FN6S and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID100783277
Molecular FormulaC26H29FN6S
Molecular Weight476.63 g/mol
Exact Mass476.22
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C26H29FN6S/c27-22-10-8-19(9-11-22)17-28-26(34)31-25-29-23(32-13-4-1-5-14-32)16-24(30-25)33-15-12-20-6-2-3-7-21(20)18-33/h2-3,6-11,16H,1,4-5,12-15,17-18H2,(H2,28,29,30,31,34)
InChIKeyQZPBMUIVSHGEHA-UHFFFAOYSA-N
XLogP4.66
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.66
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776767
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783437
1-[(4-fluorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100783263
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783434
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781191
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778250
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea
CID 100781418
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783219
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100791498

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea (CID 100783277) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is QZPBMUIVSHGEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6S/c27-22-10-8-19(9-11-22)17-28-26(34)31-25-29-23(32-13-4-1-5-14-32)16-24(30-25)33-15-12-20-6-2-3-7-21(20)18-33/h2-3,6-11,16H,1,4-5,12-15,17-18H2,(H2,28,29,30,31,34).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 476.63 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 100783277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).