3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C22H25F2N5OS — CID 147367678

IUPAC3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIInChI=1S/C22H25F2N5OS/c1-12(15-9-17(24)18(10-16(15)23)29-7-5-26-6-8-29)11-27-21(30)20-19(25)14-4-3-13(2)28-22(14)31-20/h3-4,9-10,12,26H,5-8,11,25H2,1-2H3,(H,27,30)/t12-/m0/s1
InChIKeyDIMLWPCIAHNRFA-LBPRGKRZSA-N
MW445.54 g/mol
LogP3.41
Rot. Bonds5

About 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 147367678) has the molecular formula C22H25F2N5OS and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID147367678
Molecular FormulaC22H25F2N5OS
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CCNCC4)cc3F)sc2n1
InChIInChI=1S/C22H25F2N5OS/c1-12(15-9-17(24)18(10-16(15)23)29-7-5-26-6-8-29)11-27-21(30)20-19(25)14-4-3-13(2)28-22(14)31-20/h3-4,9-10,12,26H,5-8,11,25H2,1-2H3,(H,27,30)/t12-/m0/s1
InChIKeyDIMLWPCIAHNRFA-LBPRGKRZSA-N
XLogP3.41
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 147367678) is 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CCNCC4)cc3F)sc2n1.
What is the InChIKey of 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DIMLWPCIAHNRFA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H25F2N5OS/c1-12(15-9-17(24)18(10-16(15)23)29-7-5-26-6-8-29)11-27-21(30)20-19(25)14-4-3-13(2)28-22(14)31-20/h3-4,9-10,12,26H,5-8,11,25H2,1-2H3,(H,27,30)/t12-/m0/s1.
What are the key properties of 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-2-(2,5-difluoro-4-piperazin-1-ylphenyl)propyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 147367678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).