5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one

C27H37N5OS3 — CID 70530582

IUPAC5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(CN2CCCCC2)cnc(NCCSCc2ccc(CN3CCCC3)s2)n1Cc1cccs1
InChIInChI=1S/C27H37N5OS3/c33-26-22(18-30-11-2-1-3-12-30)17-29-27(32(26)20-23-7-6-15-35-23)28-10-16-34-21-25-9-8-24(36-25)19-31-13-4-5-14-31/h6-9,15,17H,1-5,10-14,16,18-21H2,(H,28,29)
InChIKeyHRYWYTKJXLBIOQ-UHFFFAOYSA-N
MW543.83 g/mol
LogP5.34
Rot. Bonds12

About 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one

5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one (PubChem CID 70530582) has the molecular formula C27H37N5OS3 and a molecular weight of 543.83 g/mol. Its IUPAC name is 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
PubChem CID70530582
Molecular FormulaC27H37N5OS3
Molecular Weight543.83 g/mol
Exact Mass543.22
IUPAC Name5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(CN2CCCCC2)cnc(NCCSCc2ccc(CN3CCCC3)s2)n1Cc1cccs1
InChIInChI=1S/C27H37N5OS3/c33-26-22(18-30-11-2-1-3-12-30)17-29-27(32(26)20-23-7-6-15-35-23)28-10-16-34-21-25-9-8-24(36-25)19-31-13-4-5-14-31/h6-9,15,17H,1-5,10-14,16,18-21H2,(H,28,29)
InChIKeyHRYWYTKJXLBIOQ-UHFFFAOYSA-N
XLogP5.34
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.83
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one (CID 70530582) is 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one is O=c1c(CN2CCCCC2)cnc(NCCSCc2ccc(CN3CCCC3)s2)n1Cc1cccs1.
What is the InChIKey of 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
The InChIKey is HRYWYTKJXLBIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5OS3/c33-26-22(18-30-11-2-1-3-12-30)17-29-27(32(26)20-23-7-6-15-35-23)28-10-16-34-21-25-9-8-24(36-25)19-31-13-4-5-14-31/h6-9,15,17H,1-5,10-14,16,18-21H2,(H,28,29).
What are the key properties of 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one?
5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one has a molecular weight of 543.83 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperidin-1-ylmethyl)-2-[2-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-3-(thiophen-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 70530582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).