1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one

C29H30FN3O2S — CID 58207650

IUPAC1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one
SMILESCC[C@H](C)NCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C29H30FN3O2S/c1-3-18(2)32-16-21-6-8-24(33-17-21)28-15-25-29(36-28)27(10-11-31-25)35-26-9-7-20(14-23(26)30)13-22(34)12-19-4-5-19/h6-11,14-15,17-19,32H,3-5,12-13,16H2,1-2H3/t18-/m0/s1
InChIKeyWPVPHFRHUXKPSL-SFHVURJKSA-N
MW503.64 g/mol
LogP7.09
Rot. Bonds11

About 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one

1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one (PubChem CID 58207650) has the molecular formula C29H30FN3O2S and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

Compound Name1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one
PubChem CID58207650
Molecular FormulaC29H30FN3O2S
Molecular Weight503.64 g/mol
Exact Mass503.20
IUPAC Name1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one
SMILESCC[C@H](C)NCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C29H30FN3O2S/c1-3-18(2)32-16-21-6-8-24(33-17-21)28-15-25-29(36-28)27(10-11-31-25)35-26-9-7-20(14-23(26)30)13-22(34)12-19-4-5-19/h6-11,14-15,17-19,32H,3-5,12-13,16H2,1-2H3/t18-/m0/s1
InChIKeyWPVPHFRHUXKPSL-SFHVURJKSA-N
XLogP7.09
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one with MolForge

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Related Compounds

1-cyclopropyl-3-[3-fluoro-4-[2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 158339736
cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 123318324
CID 58207698
CID 58207698
1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride
CID 123912145
(3S)-1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methylpyrrolidin-2-one
CID 58474896
1-cyclopropyl-3-[4-[2-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 58474304
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474608
N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-2-hydroxy-N-propylacetamide
CID 58207765
(2S)-2-amino-1-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 58474744
1-bromopropan-2-one;1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-(methylamino)piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 123590857
1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one
CID 58207782
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 149059541

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one?
The IUPAC name of 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one (CID 58207650) is 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one.
What is the SMILES notation for 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one?
The canonical SMILES for 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one is CC[C@H](C)NCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.
What is the InChIKey of 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one?
The InChIKey is WPVPHFRHUXKPSL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30FN3O2S/c1-3-18(2)32-16-21-6-8-24(33-17-21)28-15-25-29(36-28)27(10-11-31-25)35-26-9-7-20(14-23(26)30)13-22(34)12-19-4-5-19/h6-11,14-15,17-19,32H,3-5,12-13,16H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one?
1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one has a molecular weight of 503.64 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 58207650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).