1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea

C29H34N6S — CID 100786271

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C29H34N6S/c36-28(30-21-29(14-6-7-15-29)24-12-2-1-3-13-24)33-27-31-25(34-16-8-9-17-34)18-26(32-27)35-19-22-10-4-5-11-23(22)20-35/h1-5,10-13,18H,6-9,14-17,19-21H2,(H2,30,31,32,33,36)
InChIKeyDUUNUJCAESUJSH-UHFFFAOYSA-N
MW498.70 g/mol
LogP5.40
Rot. Bonds6

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (PubChem CID 100786271) has the molecular formula C29H34N6S and a molecular weight of 498.70 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
PubChem CID100786271
Molecular FormulaC29H34N6S
Molecular Weight498.70 g/mol
Exact Mass498.26
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C29H34N6S/c36-28(30-21-29(14-6-7-15-29)24-12-2-1-3-13-24)33-27-31-25(34-16-8-9-17-34)18-26(32-27)35-19-22-10-4-5-11-23(22)20-35/h1-5,10-13,18H,6-9,14-17,19-21H2,(H2,30,31,32,33,36)
InChIKeyDUUNUJCAESUJSH-UHFFFAOYSA-N
XLogP5.40
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 55.40
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-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789403
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786356
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787219
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788214
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786780
1-[4-(azepan-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787919
1-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786274
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787867
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786421

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea (CID 100786271) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCC2)cc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
The InChIKey is DUUNUJCAESUJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6S/c36-28(30-21-29(14-6-7-15-29)24-12-2-1-3-13-24)33-27-31-25(34-16-8-9-17-34)18-26(32-27)35-19-22-10-4-5-11-23(22)20-35/h1-5,10-13,18H,6-9,14-17,19-21H2,(H2,30,31,32,33,36).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea?
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea has a molecular weight of 498.70 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea is sourced from PubChem (CID 100786271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).