3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

C32H36N6O2S — CID 152925493

IUPAC3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(C(=O)N5CCCC5)cc4)c3)sc2n1
InChIInChI=1S/C32H36N6O2S/c1-21-4-10-25-28(33)29(41-31(25)36-21)30(39)35-13-12-22-5-11-27(37-18-14-34-15-19-37)26(20-22)23-6-8-24(9-7-23)32(40)38-16-2-3-17-38/h4-11,20,34H,2-3,12-19,33H2,1H3,(H,35,39)
InChIKeyUJXSNVDGYQWSCY-UHFFFAOYSA-N
MW568.75 g/mol
LogP4.47
Rot. Bonds7

About 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 152925493) has the molecular formula C32H36N6O2S and a molecular weight of 568.75 g/mol. Its IUPAC name is 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID152925493
Molecular FormulaC32H36N6O2S
Molecular Weight568.75 g/mol
Exact Mass568.26
IUPAC Name3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(C(=O)N5CCCC5)cc4)c3)sc2n1
InChIInChI=1S/C32H36N6O2S/c1-21-4-10-25-28(33)29(41-31(25)36-21)30(39)35-13-12-22-5-11-27(37-18-14-34-15-19-37)26(20-22)23-6-8-24(9-7-23)32(40)38-16-2-3-17-38/h4-11,20,34H,2-3,12-19,33H2,1H3,(H,35,39)
InChIKeyUJXSNVDGYQWSCY-UHFFFAOYSA-N
XLogP4.47
TPSA103.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.75
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide (CID 152925493) is 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(C(=O)N5CCCC5)cc4)c3)sc2n1.
What is the InChIKey of 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is UJXSNVDGYQWSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O2S/c1-21-4-10-25-28(33)29(41-31(25)36-21)30(39)35-13-12-22-5-11-27(37-18-14-34-15-19-37)26(20-22)23-6-8-24(9-7-23)32(40)38-16-2-3-17-38/h4-11,20,34H,2-3,12-19,33H2,1H3,(H,35,39).
What are the key properties of 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 568.75 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methyl-N-[2-[4-piperazin-1-yl-3-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 152925493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).