5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride

C54H74ClN15OS3 — CID 163706447

IUPAC5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride
SMILESCCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12.Cl
InChIInChI=1S/C24H35N5OS.2C15H19N5S.ClH/c1-6-16(7-2)26-18-15-21(28-24(3,4)5)27-17-14-20(31-23(17)18)19-11-12-25-29(19)22-10-8-9-13-30-22;2*1-3-9(4-2)18-12-8-14(16)19-11-7-13(21-15(11)12)10-5-6-17-20-10;/h11-12,14-16,22H,6-10,13H2,1-5H3,(H2,26,27,28);2*5-9H,3-4H2,1-2H3,(H,17,20)(H3,16,18,19);1H
InChIKeyBEMVFZCTVDIOMK-UHFFFAOYSA-N
MW1080.94 g/mol
LogP14.83
Rot. Bonds17

About 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride

5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride (PubChem CID 163706447) has the molecular formula C54H74ClN15OS3 and a molecular weight of 1080.94 g/mol. Its IUPAC name is 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride.

Molecular Properties

Compound Name5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride
PubChem CID163706447
Molecular FormulaC54H74ClN15OS3
Molecular Weight1080.94 g/mol
Exact Mass1079.51
IUPAC Name5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride
SMILESCCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12.Cl
InChIInChI=1S/C24H35N5OS.2C15H19N5S.ClH/c1-6-16(7-2)26-18-15-21(28-24(3,4)5)27-17-14-20(31-23(17)18)19-11-12-25-29(19)22-10-8-9-13-30-22;2*1-3-9(4-2)18-12-8-14(16)19-11-7-13(21-15(11)12)10-5-6-17-20-10;/h11-12,14-16,22H,6-10,13H2,1-5H3,(H2,26,27,28);2*5-9H,3-4H2,1-2H3,(H,17,20)(H3,16,18,19);1H
InChIKeyBEMVFZCTVDIOMK-UHFFFAOYSA-N
XLogP14.83
TPSA223.24 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.94
LogP ≤ 514.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride with MolForge

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Related Compounds

5-N-tert-butyl-7-N-(2,2-difluoroethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
CID 162784868
5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
CID 162784952
5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine
CID 162785034
7-bromo-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-5-amine;5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine;(1S)-1-(3-methylphenyl)ethanamine;2-(1H-pyrazol-5-yl)-7-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]thieno[3,2-b]pyridine-5,7-diamine
CID 163567852
7-bromo-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-5-amine;5-N-tert-butyl-7-N-(4,4-difluorocyclohexyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine;4,4-difluorocyclohexan-1-amine;7-N-(4,4-difluorocyclohexyl)-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
CID 163579378
7-bromo-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-5-amine;5-N-tert-butyl-7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridine-5,7-diamine;2,2-difluoro-2-pyridin-2-ylethanamine;7-N-(2,2-difluoro-2-pyridin-2-ylethyl)-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine
CID 164122831
trans-(1S,3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol
CID 154684704
3-[[5-(Tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]-2,2-dimethylpropan-1-ol
CID 154684708
3-[[5-(Tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]-methylamino]propan-1-ol
CID 154684734
N-[3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]propyl]-N-methylacetamide
CID 154684745
(3S)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]butan-1-ol
CID 154684750
cis-(1S,3R)-3-[[5-(tert-butylamino)-2-[2-(oxan-2-yl)pyrazol-3-yl]thieno[3,2-b]pyridin-7-yl]amino]cyclopentan-1-ol
CID 154684751

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride?
The IUPAC name of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride (CID 163706447) is 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride.
What is the SMILES notation for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride?
The canonical SMILES for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride is CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(N)nc2cc(-c3ccn[nH]3)sc12.CCC(CC)Nc1cc(NC(C)(C)C)nc2cc(-c3ccnn3C3CCCCO3)sc12.Cl.
What is the InChIKey of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride?
The InChIKey is BEMVFZCTVDIOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS.2C15H19N5S.ClH/c1-6-16(7-2)26-18-15-21(28-24(3,4)5)27-17-14-20(31-23(17)18)19-11-12-25-29(19)22-10-8-9-13-30-22;2*1-3-9(4-2)18-12-8-14(16)19-11-7-13(21-15(11)12)10-5-6-17-20-10;/h11-12,14-16,22H,6-10,13H2,1-5H3,(H2,26,27,28);2*5-9H,3-4H2,1-2H3,(H,17,20)(H3,16,18,19);1H.
What are the key properties of 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride?
5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride has a molecular weight of 1080.94 g/mol, XLogP of 14.83, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-[2-(oxan-2-yl)pyrazol-3-yl]-7-N-pentan-3-ylthieno[3,2-b]pyridine-5,7-diamine;bis(7-N-pentan-3-yl-2-(1H-pyrazol-5-yl)thieno[3,2-b]pyridine-5,7-diamine);hydrochloride is sourced from PubChem (CID 163706447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).