1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

C22H37N7O2S — CID 100777604

IUPAC1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1
InChIInChI=1S/C22H37N7O2S/c1-17-13-18(2)16-29(15-17)20-14-19(28-7-11-31-12-8-28)24-21(25-20)26-22(32)23-3-4-27-5-9-30-10-6-27/h14,17-18H,3-13,15-16H2,1-2H3,(H2,23,24,25,26,32)/t17-,18+
InChIKeyDBMKRBAEBPVTGK-HDICACEKSA-N
MW463.65 g/mol
LogP1.41
Rot. Bonds6

About 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea

1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 100777604) has the molecular formula C22H37N7O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID100777604
Molecular FormulaC22H37N7O2S
Molecular Weight463.65 g/mol
Exact Mass463.27
IUPAC Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
SMILESC[C@@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1
InChIInChI=1S/C22H37N7O2S/c1-17-13-18(2)16-29(15-17)20-14-19(28-7-11-31-12-8-28)24-21(25-20)26-22(32)23-3-4-27-5-9-30-10-6-27/h14,17-18H,3-13,15-16H2,1-2H3,(H2,23,24,25,26,32)/t17-,18+
InChIKeyDBMKRBAEBPVTGK-HDICACEKSA-N
XLogP1.41
TPSA78.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254402
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777730
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774679
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777586
1-[4,6-bis[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048634
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777560
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775794
1-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777795
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777554
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(2-morpholin-4-ylethyl)thiourea
CID 100777866
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777662
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 125048130

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea (CID 100777604) is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is C[C@@H]1C[C@H](C)CN(c2cc(N3CCOCC3)nc(NC(=S)NCCN3CCOCC3)n2)C1.
What is the InChIKey of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DBMKRBAEBPVTGK-HDICACEKSA-N. The full InChI is InChI=1S/C22H37N7O2S/c1-17-13-18(2)16-29(15-17)20-14-19(28-7-11-31-12-8-28)24-21(25-20)26-22(32)23-3-4-27-5-9-30-10-6-27/h14,17-18H,3-13,15-16H2,1-2H3,(H2,23,24,25,26,32)/t17-,18+.
What are the key properties of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea?
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 463.65 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 100777604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).