5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C19H21FN4O2S2 — CID 11502667

IUPAC5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1F
InChIInChI=1S/C19H21FN4O2S2/c1-19(2,3)24-16(25)15-13(21)11-14(22-18(27-5)23-17(11)28-15)9-7-6-8-10(26-4)12(9)20/h6-8H,21H2,1-5H3,(H,24,25)
InChIKeyDNPPBNZOSQBCKJ-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.34
Rot. Bonds4

About 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11502667) has the molecular formula C19H21FN4O2S2 and a molecular weight of 420.54 g/mol. Its IUPAC name is 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11502667
Molecular FormulaC19H21FN4O2S2
Molecular Weight420.54 g/mol
Exact Mass420.11
IUPAC Name5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1F
InChIInChI=1S/C19H21FN4O2S2/c1-19(2,3)24-16(25)15-13(21)11-14(22-18(27-5)23-17(11)28-15)9-7-6-8-10(26-4)12(9)20/h6-8H,21H2,1-5H3,(H,24,25)
InChIKeyDNPPBNZOSQBCKJ-UHFFFAOYSA-N
XLogP4.34
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 11502667) is 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1F.
What is the InChIKey of 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is DNPPBNZOSQBCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S2/c1-19(2,3)24-16(25)15-13(21)11-14(22-18(27-5)23-17(11)28-15)9-7-6-8-10(26-4)12(9)20/h6-8H,21H2,1-5H3,(H,24,25).
What are the key properties of 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-tert-butyl-4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11502667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).