N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

C20H21FN4O2S — CID 45167342

IUPACN-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)sc2ncnc(NCC3CCCO3)c12
InChIInChI=1S/C20H21FN4O2S/c1-12-16-18(22-10-15-3-2-8-27-15)24-11-25-20(16)28-17(12)19(26)23-9-13-4-6-14(21)7-5-13/h4-7,11,15H,2-3,8-10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyJYOHVXSBRJTKJX-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.66
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide

N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45167342) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID45167342
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC NameN-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCc2ccc(F)cc2)sc2ncnc(NCC3CCCO3)c12
InChIInChI=1S/C20H21FN4O2S/c1-12-16-18(22-10-15-3-2-8-27-15)24-11-25-20(16)28-17(12)19(26)23-9-13-4-6-14(21)7-5-13/h4-7,11,15H,2-3,8-10H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyJYOHVXSBRJTKJX-UHFFFAOYSA-N
XLogP3.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide (CID 45167342) is N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2ccc(F)cc2)sc2ncnc(NCC3CCCO3)c12.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JYOHVXSBRJTKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-12-16-18(22-10-15-3-2-8-27-15)24-11-25-20(16)28-17(12)19(26)23-9-13-4-6-14(21)7-5-13/h4-7,11,15H,2-3,8-10H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide?
N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45167342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).