1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

C29H37N7S — CID 125046842

IUPAC1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C29H37N7S/c1-22-10-9-15-36(21-22)27-20-26(35-18-16-34(17-19-35)25-13-7-4-8-14-25)31-28(32-27)33-29(37)30-23(2)24-11-5-3-6-12-24/h3-8,11-14,20,22-23H,9-10,15-19,21H2,1-2H3,(H2,30,31,32,33,37)/t22-,23+/m0/s1
InChIKeySTLHQZJKIAVPOT-XZOQPEGZSA-N
MW515.73 g/mol
LogP5.09
Rot. Bonds6

About 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea

1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 125046842) has the molecular formula C29H37N7S and a molecular weight of 515.73 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID125046842
Molecular FormulaC29H37N7S
Molecular Weight515.73 g/mol
Exact Mass515.28
IUPAC Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1
InChIInChI=1S/C29H37N7S/c1-22-10-9-15-36(21-22)27-20-26(35-18-16-34(17-19-35)25-13-7-4-8-14-25)31-28(32-27)33-29(37)30-23(2)24-11-5-3-6-12-24/h3-8,11-14,20,22-23H,9-10,15-19,21H2,1-2H3,(H2,30,31,32,33,37)/t22-,23+/m0/s1
InChIKeySTLHQZJKIAVPOT-XZOQPEGZSA-N
XLogP5.09
TPSA59.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.73
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784713
1-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100784916
1-[(1S)-1-phenylethyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100784674
1-[4-chloro-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197469
1-[4-chloro-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785331
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100784665
1-[4-(azepan-1-yl)-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785050
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785054
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 100785160
1-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(1-phenylethyl)thiourea
CID 133197385
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea (CID 125046842) is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)N[C@H](C)c3ccccc3)n2)C1.
What is the InChIKey of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is STLHQZJKIAVPOT-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H37N7S/c1-22-10-9-15-36(21-22)27-20-26(35-18-16-34(17-19-35)25-13-7-4-8-14-25)31-28(32-27)33-29(37)30-23(2)24-11-5-3-6-12-24/h3-8,11-14,20,22-23H,9-10,15-19,21H2,1-2H3,(H2,30,31,32,33,37)/t22-,23+/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 515.73 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 125046842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).