1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

C20H32N6S — CID 100790656

IUPAC1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NC3CCCC3)n2)C1
InChIInChI=1S/C20H32N6S/c1-15-7-6-12-26(14-15)18-13-17(25-10-4-5-11-25)22-19(23-18)24-20(27)21-16-8-2-3-9-16/h13,15-16H,2-12,14H2,1H3,(H2,21,22,23,24,27)/t15-/m1/s1
InChIKeyVAPRXZSHYMNBBE-OAHLLOKOSA-N
MW388.59 g/mol
LogP3.54
Rot. Bonds4

About 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100790656) has the molecular formula C20H32N6S and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
PubChem CID100790656
Molecular FormulaC20H32N6S
Molecular Weight388.59 g/mol
Exact Mass388.24
IUPAC Name1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NC3CCCC3)n2)C1
InChIInChI=1S/C20H32N6S/c1-15-7-6-12-26(14-15)18-13-17(25-10-4-5-11-25)22-19(23-18)24-20(27)21-16-8-2-3-9-16/h13,15-16H,2-12,14H2,1H3,(H2,21,22,23,24,27)/t15-/m1/s1
InChIKeyVAPRXZSHYMNBBE-OAHLLOKOSA-N
XLogP3.54
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 53.54
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-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133179032
1-cyclopropyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790400
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 133179006
1-cycloheptyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125046580
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cyclohexyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791007
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790829
1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-[4-(3-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 133260792
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048168
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-methylthiourea
CID 133260698

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100790656) is 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NC3CCCC3)n2)C1.
What is the InChIKey of 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
The InChIKey is VAPRXZSHYMNBBE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H32N6S/c1-15-7-6-12-26(14-15)18-13-17(25-10-4-5-11-25)22-19(23-18)24-20(27)21-16-8-2-3-9-16/h13,15-16H,2-12,14H2,1H3,(H2,21,22,23,24,27)/t15-/m1/s1.
What are the key properties of 1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 388.59 g/mol, XLogP of 3.54, 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-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).