2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide

C20H22FN5O2S — CID 150351504

IUPAC2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCC2CCOCC2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C20H22FN5O2S/c1-12(14-8-15(21)11-22-10-14)24-20-25-16-4-7-29-18(16)17(26-20)19(27)23-9-13-2-5-28-6-3-13/h4,7-8,10-13H,2-3,5-6,9H2,1H3,(H,23,27)(H,24,25,26)/t12-/m0/s1
InChIKeyGTVFHRQROLGUOI-LBPRGKRZSA-N
MW415.49 g/mol
LogP3.55
Rot. Bonds6

About 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide

2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide (PubChem CID 150351504) has the molecular formula C20H22FN5O2S and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
PubChem CID150351504
Molecular FormulaC20H22FN5O2S
Molecular Weight415.49 g/mol
Exact Mass415.15
IUPAC Name2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide
SMILESC[C@H](Nc1nc(C(=O)NCC2CCOCC2)c2sccc2n1)c1cncc(F)c1
InChIInChI=1S/C20H22FN5O2S/c1-12(14-8-15(21)11-22-10-14)24-20-25-16-4-7-29-18(16)17(26-20)19(27)23-9-13-2-5-28-6-3-13/h4,7-8,10-13H,2-3,5-6,9H2,1H3,(H,23,27)(H,24,25,26)/t12-/m0/s1
InChIKeyGTVFHRQROLGUOI-LBPRGKRZSA-N
XLogP3.55
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide (CID 150351504) is 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide is C[C@H](Nc1nc(C(=O)NCC2CCOCC2)c2sccc2n1)c1cncc(F)c1.
What is the InChIKey of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is GTVFHRQROLGUOI-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN5O2S/c1-12(14-8-15(21)11-22-10-14)24-20-25-16-4-7-29-18(16)17(26-20)19(27)23-9-13-2-5-28-6-3-13/h4,7-8,10-13H,2-3,5-6,9H2,1H3,(H,23,27)(H,24,25,26)/t12-/m0/s1.
What are the key properties of 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide?
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 150351504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).