2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C23H32N4O2S — CID 139610318

IUPAC2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCC1CCN(Cc2cccc(OCCCNc3nc4c(c(=O)[nH]3)CSCC4)c2)CC1
InChIInChI=1S/C23H32N4O2S/c1-17-6-10-27(11-7-17)15-18-4-2-5-19(14-18)29-12-3-9-24-23-25-21-8-13-30-16-20(21)22(28)26-23/h2,4-5,14,17H,3,6-13,15-16H2,1H3,(H2,24,25,26,28)
InChIKeyWPCACTKEGSSVJX-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.67
Rot. Bonds8

About 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 139610318) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID139610318
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC Name2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESCC1CCN(Cc2cccc(OCCCNc3nc4c(c(=O)[nH]3)CSCC4)c2)CC1
InChIInChI=1S/C23H32N4O2S/c1-17-6-10-27(11-7-17)15-18-4-2-5-19(14-18)29-12-3-9-24-23-25-21-8-13-30-16-20(21)22(28)26-23/h2,4-5,14,17H,3,6-13,15-16H2,1H3,(H2,24,25,26,28)
InChIKeyWPCACTKEGSSVJX-UHFFFAOYSA-N
XLogP3.67
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[6-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1H-pyrimidin-5-yl]carbamate
CID 14326694
7-[(3-methoxyphenyl)methyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136763941
2-[[(Z)-1-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 139610341
3-amino-4-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]phenoxy]propylamino]cyclobut-3-ene-1,2-dione
CID 21283036
3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
CID 56974428
3-[3-[(3-methylpyrrolidin-1-yl)methyl]phenoxy]propan-1-amine
CID 14026189
2-(4-methylpiperidin-1-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60957544
3-[1-methyl-5-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]-1,2,4-triazol-3-yl]prop-1-en-2-ol
CID 70433864
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
2-tert-butyl-7-[(3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865825
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methanamine
CID 43253311

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 139610318) is 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is CC1CCN(Cc2cccc(OCCCNc3nc4c(c(=O)[nH]3)CSCC4)c2)CC1.
What is the InChIKey of 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is WPCACTKEGSSVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-17-6-10-27(11-7-17)15-18-4-2-5-19(14-18)29-12-3-9-24-23-25-21-8-13-30-16-20(21)22(28)26-23/h2,4-5,14,17H,3,6-13,15-16H2,1H3,(H2,24,25,26,28).
What are the key properties of 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 428.60 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-methylpiperidin-1-yl)methyl]phenoxy]propylamino]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 139610318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).