5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

C27H40N6O2S — CID 162785049

IUPAC5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESC[C@@H]1CN(CCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)C[C@@H](C)O1
InChIInChI=1S/C27H40N6O2S/c1-18-16-32(17-19(2)35-18)12-11-28-20-15-24(31-27(3,4)5)30-21-14-23(36-26(20)21)22-9-10-29-33(22)25-8-6-7-13-34-25/h9-10,14-15,18-19,25H,6-8,11-13,16-17H2,1-5H3,(H2,28,30,31)/t18-,19-,25?/m1/s1
InChIKeyZKWJISRNUVUNPK-CKPMZPGQSA-N
MW512.72 g/mol
LogP5.59
Rot. Bonds7

About 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine

5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (PubChem CID 162785049) has the molecular formula C27H40N6O2S and a molecular weight of 512.72 g/mol. Its IUPAC name is 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
PubChem CID162785049
Molecular FormulaC27H40N6O2S
Molecular Weight512.72 g/mol
Exact Mass512.29
IUPAC Name5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
SMILESC[C@@H]1CN(CCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)C[C@@H](C)O1
InChIInChI=1S/C27H40N6O2S/c1-18-16-32(17-19(2)35-18)12-11-28-20-15-24(31-27(3,4)5)30-21-14-23(36-26(20)21)22-9-10-29-33(22)25-8-6-7-13-34-25/h9-10,14-15,18-19,25H,6-8,11-13,16-17H2,1-5H3,(H2,28,30,31)/t18-,19-,25?/m1/s1
InChIKeyZKWJISRNUVUNPK-CKPMZPGQSA-N
XLogP5.59
TPSA76.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine (CID 162785049) is 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is C[C@@H]1CN(CCNc2cc(NC(C)(C)C)nc3cc(-c4ccnn4C4CCCCO4)sc23)C[C@@H](C)O1.
What is the InChIKey of 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
The InChIKey is ZKWJISRNUVUNPK-CKPMZPGQSA-N. The full InChI is InChI=1S/C27H40N6O2S/c1-18-16-32(17-19(2)35-18)12-11-28-20-15-24(31-27(3,4)5)30-21-14-23(36-26(20)21)22-9-10-29-33(22)25-8-6-7-13-34-25/h9-10,14-15,18-19,25H,6-8,11-13,16-17H2,1-5H3,(H2,28,30,31)/t18-,19-,25?/m1/s1.
What are the key properties of 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine?
5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine has a molecular weight of 512.72 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-7-N-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine is sourced from PubChem (CID 162785049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).