3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C22H24FN5O2S — CID 137480360

IUPAC3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CCNCC5)cc(F)c4C3)sc2n1
InChIInChI=1S/C22H24FN5O2S/c1-12-2-3-15-19(24)20(31-22(15)26-12)21(29)27-13-8-16-17(23)9-14(10-18(16)30-11-13)28-6-4-25-5-7-28/h2-3,9-10,13,25H,4-8,11,24H2,1H3,(H,27,29)/t13-/m1/s1
InChIKeyQRAXWFDEGUDCQU-CYBMUJFWSA-N
MW441.53 g/mol
LogP2.47
Rot. Bonds3

About 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137480360) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID137480360
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CCNCC5)cc(F)c4C3)sc2n1
InChIInChI=1S/C22H24FN5O2S/c1-12-2-3-15-19(24)20(31-22(15)26-12)21(29)27-13-8-16-17(23)9-14(10-18(16)30-11-13)28-6-4-25-5-7-28/h2-3,9-10,13,25H,4-8,11,24H2,1H3,(H,27,29)/t13-/m1/s1
InChIKeyQRAXWFDEGUDCQU-CYBMUJFWSA-N
XLogP2.47
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 137480360) is 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5CCNCC5)cc(F)c4C3)sc2n1.
What is the InChIKey of 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is QRAXWFDEGUDCQU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-12-2-3-15-19(24)20(31-22(15)26-12)21(29)27-13-8-16-17(23)9-14(10-18(16)30-11-13)28-6-4-25-5-7-28/h2-3,9-10,13,25H,4-8,11,24H2,1H3,(H,27,29)/t13-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-5-fluoro-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137480360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).