(2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide

C33H37FN4O3S — CID 58207727

IUPAC(2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C33H37FN4O3S/c1-4-13-38(33(40)31(35)20(2)3)19-23-7-9-26(37-18-23)30-17-27-32(42-30)29(11-12-36-27)41-28-10-8-22(16-25(28)34)15-24(39)14-21-5-6-21/h7-12,16-18,20-21,31H,4-6,13-15,19,35H2,1-3H3/t31-/m0/s1
InChIKeyRDRMVGNGFRCYBV-HKBQPEDESA-N
MW588.75 g/mol
LogP6.92
Rot. Bonds13

About (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide

(2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide (PubChem CID 58207727) has the molecular formula C33H37FN4O3S and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide
PubChem CID58207727
Molecular FormulaC33H37FN4O3S
Molecular Weight588.75 g/mol
Exact Mass588.26
IUPAC Name(2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C33H37FN4O3S/c1-4-13-38(33(40)31(35)20(2)3)19-23-7-9-26(37-18-23)30-17-27-32(42-30)29(11-12-36-27)41-28-10-8-22(16-25(28)34)15-24(39)14-21-5-6-21/h7-12,16-18,20-21,31H,4-6,13-15,19,35H2,1-3H3/t31-/m0/s1
InChIKeyRDRMVGNGFRCYBV-HKBQPEDESA-N
XLogP6.92
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide with MolForge

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Related Compounds

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Glesatinib
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3-(3-Fluoro-4-{[2-(pyridin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901709
3-(3-Fluoro-4-{[2-(pyridin-3-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901710
7-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-(3-piperidin-1-ylpropyl)thieno[3,2-b]pyridine-2-carboxamide
CID 86290274
7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290275
N-[2-(diethylamino)ethyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290277
N-[3-(diethylamino)propyl]-7-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 86290321
7-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]-N-[3-(4-methylpiperazin-1-yl)propyl]thieno[3,2-b]pyridine-2-carboxamide
CID 86290751
US9822124, Example 45
CID 118644301
US9822124, Example 57
CID 118644368
2-[(6-Fluoro-3-pyridinyl)oxymethyl]-7-(4-methoxyphenyl)thieno[3,2-b]pyridine-5-carboxamide
CID 155514808

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide (CID 58207727) is (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide?
The InChIKey is RDRMVGNGFRCYBV-HKBQPEDESA-N. The full InChI is InChI=1S/C33H37FN4O3S/c1-4-13-38(33(40)31(35)20(2)3)19-23-7-9-26(37-18-23)30-17-27-32(42-30)29(11-12-36-27)41-28-10-8-22(16-25(28)34)15-24(39)14-21-5-6-21/h7-12,16-18,20-21,31H,4-6,13-15,19,35H2,1-3H3/t31-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide?
(2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide has a molecular weight of 588.75 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-3-methyl-N-propylbutanamide is sourced from PubChem (CID 58207727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).