(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

C34H38FN5O3S — CID 58474744

IUPAC(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
SMILESCC(C)[C@H](N)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H38FN5O3S/c1-21(2)32(36)34(42)40-13-11-39(12-14-40)20-24-5-7-27(38-19-24)31-18-28-33(44-31)30(9-10-37-28)43-29-8-6-23(17-26(29)35)16-25(41)15-22-3-4-22/h5-10,17-19,21-22,32H,3-4,11-16,20,36H2,1-2H3/t32-/m0/s1
InChIKeyZXLCZBDFLQDLPA-YTTGMZPUSA-N
MW615.78 g/mol
LogP5.83
Rot. Bonds11

About (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

(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 (PubChem CID 58474744) has the molecular formula C34H38FN5O3S and a molecular weight of 615.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58474744
Molecular FormulaC34H38FN5O3S
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name(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
SMILESCC(C)[C@H](N)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1
InChIInChI=1S/C34H38FN5O3S/c1-21(2)32(36)34(42)40-13-11-39(12-14-40)20-24-5-7-27(38-19-24)31-18-28-33(44-31)30(9-10-37-28)43-29-8-6-23(17-26(29)35)16-25(41)15-22-3-4-22/h5-10,17-19,21-22,32H,3-4,11-16,20,36H2,1-2H3/t32-/m0/s1
InChIKeyZXLCZBDFLQDLPA-YTTGMZPUSA-N
XLogP5.83
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474860
1-[4-[2-[5-[[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 77430024
5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid
CID 58474411
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
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[4-[methyl(2-oxopropyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474433
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-(1-acetylazetidin-3-yl)-3-[4-[2-[5-[(3-aminoazetidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 159574531
tert-butyl 4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-cyclopropyl-3-[3-fluoro-4-[2-[5-(piperazin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde
CID 159899224
1-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 58474440
(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-[3-fluoro-4-[2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 158339736

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](N)C(=O)N1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(CC(=O)CC6CC6)cc5F)c4s3)nc2)CC1.
What is the InChIKey of (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?
The InChIKey is ZXLCZBDFLQDLPA-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H38FN5O3S/c1-21(2)32(36)34(42)40-13-11-39(12-14-40)20-24-5-7-27(38-19-24)31-18-28-33(44-31)30(9-10-37-28)43-29-8-6-23(17-26(29)35)16-25(41)15-22-3-4-22/h5-10,17-19,21-22,32H,3-4,11-16,20,36H2,1-2H3/t32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 615.78 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58474744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).