3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C22H25N5OS — CID 153311071

IUPAC3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)sc2n1
InChIInChI=1S/C22H25N5OS/c1-13-2-7-18-19(23)20(29-22(18)26-13)21(28)24-9-8-14-3-5-16(6-4-14)27-12-15-10-17(27)11-25-15/h2-7,15,17,25H,8-12,23H2,1H3,(H,24,28)/t15-,17-/m1/s1
InChIKeyVSUINSXMIMTYLR-NVXWUHKLSA-N
MW407.54 g/mol
LogP2.71
Rot. Bonds5

About 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 153311071) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID153311071
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)sc2n1
InChIInChI=1S/C22H25N5OS/c1-13-2-7-18-19(23)20(29-22(18)26-13)21(28)24-9-8-14-3-5-16(6-4-14)27-12-15-10-17(27)11-25-15/h2-7,15,17,25H,8-12,23H2,1H3,(H,24,28)/t15-,17-/m1/s1
InChIKeyVSUINSXMIMTYLR-NVXWUHKLSA-N
XLogP2.71
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 153311071) is 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)sc2n1.
What is the InChIKey of 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VSUINSXMIMTYLR-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-13-2-7-18-19(23)20(29-22(18)26-13)21(28)24-9-8-14-3-5-16(6-4-14)27-12-15-10-17(27)11-25-15/h2-7,15,17,25H,8-12,23H2,1H3,(H,24,28)/t15-,17-/m1/s1.
What are the key properties of 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 153311071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).