pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone

C21H29N5OS — CID 95558166

IUPACpyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(C2CCN(c3ncnc4ccsc34)CC2)C1)N1CCCC1
InChIInChI=1S/C21H29N5OS/c27-21(25-8-1-2-9-25)16-4-3-10-26(14-16)17-5-11-24(12-6-17)20-19-18(7-13-28-19)22-15-23-20/h7,13,15-17H,1-6,8-12,14H2/t16-/m1/s1
InChIKeyQRQCCRNEQKDBBZ-MRXNPFEDSA-N
MW399.56 g/mol
LogP2.99
Rot. Bonds3

About pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone

pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone (PubChem CID 95558166) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
PubChem CID95558166
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Namepyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(C2CCN(c3ncnc4ccsc34)CC2)C1)N1CCCC1
InChIInChI=1S/C21H29N5OS/c27-21(25-8-1-2-9-25)16-4-3-10-26(14-16)17-5-11-24(12-6-17)20-19-18(7-13-28-19)22-15-23-20/h7,13,15-17H,1-6,8-12,14H2/t16-/m1/s1
InChIKeyQRQCCRNEQKDBBZ-MRXNPFEDSA-N
XLogP2.99
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone with MolForge

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Related Compounds

[(3S)-3-methylpiperidin-1-yl]-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 36835902
pyrrolidin-1-yl-[(3S)-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 95556169
piperidin-1-yl-(1-thieno[3,2-b]pyridin-7-ylpiperidin-3-yl)methanone
CID 166601294
(4-methylpiperazin-1-yl)-[1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56863070
N-cyclopropyl-1-(1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl)piperidine-3-carboxamide
CID 56867201
[1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56872253
[(3R)-1-[1-(6-cyclopropylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552222
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119884652
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119884643
4,5,6,7-tetrahydro-1H-indazol-4-yl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 136514406
(1-cyclopentylpiperidin-3-yl)-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 72940576
1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
CID 95617572

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone (CID 95558166) is pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone is O=C([C@@H]1CCCN(C2CCN(c3ncnc4ccsc34)CC2)C1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is QRQCCRNEQKDBBZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N5OS/c27-21(25-8-1-2-9-25)16-4-3-10-26(14-16)17-5-11-24(12-6-17)20-19-18(7-13-28-19)22-15-23-20/h7,13,15-17H,1-6,8-12,14H2/t16-/m1/s1.
What are the key properties of pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone?
pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone has a molecular weight of 399.56 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[(3R)-1-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 95558166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).