5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C20H21N5O2S2 — CID 174397532

IUPAC5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(OCN3CC=CCC3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C20H21N5O2S2/c1-28-20-23-16(14-15(21)17(18(22)26)29-19(14)24-20)12-6-5-7-13(10-12)27-11-25-8-3-2-4-9-25/h2-3,5-7,10H,4,8-9,11,21H2,1H3,(H2,22,26)
InChIKeyISDDNBDCBKCMEX-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.36
Rot. Bonds6

About 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 174397532) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID174397532
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC Name5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(OCN3CC=CCC3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C20H21N5O2S2/c1-28-20-23-16(14-15(21)17(18(22)26)29-19(14)24-20)12-6-5-7-13(10-12)27-11-25-8-3-2-4-9-25/h2-3,5-7,10H,4,8-9,11,21H2,1H3,(H2,22,26)
InChIKeyISDDNBDCBKCMEX-UHFFFAOYSA-N
XLogP3.36
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 174397532) is 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is CSc1nc(-c2cccc(OCN3CC=CCC3)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ISDDNBDCBKCMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-28-20-23-16(14-15(21)17(18(22)26)29-19(14)24-20)12-6-5-7-13(10-12)27-11-25-8-3-2-4-9-25/h2-3,5-7,10H,4,8-9,11,21H2,1H3,(H2,22,26).
What are the key properties of 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 427.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(3,6-dihydro-2H-pyridin-1-ylmethoxy)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 174397532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).