tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol

C42H52N8O4 — CID 161227077

IUPACtert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol
SMILESC.CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(O)cc3)cn3cncc23)CC1.Oc1ccc(-c2cc(NC3CCNCC3)c3cncn3c2)cc1
InChIInChI=1S/C23H28N4O3.C18H20N4O.CH4/c1-23(2,3)30-22(29)26-10-8-18(9-11-26)25-20-12-17(14-27-15-24-13-21(20)27)16-4-6-19(28)7-5-16;23-16-3-1-13(2-4-16)14-9-17(18-10-20-12-22(18)11-14)21-15-5-7-19-8-6-15;/h4-7,12-15,18,25,28H,8-11H2,1-3H3;1-4,9-12,15,19,21,23H,5-8H2;1H4
InChIKeyUYGPTQWTKFZGIP-UHFFFAOYSA-N
MW732.93 g/mol
LogP8.03
Rot. Bonds6

About tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol

tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol (PubChem CID 161227077) has the molecular formula C42H52N8O4 and a molecular weight of 732.93 g/mol. Its IUPAC name is tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol.

Molecular Properties

Compound Nametert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol
PubChem CID161227077
Molecular FormulaC42H52N8O4
Molecular Weight732.93 g/mol
Exact Mass732.41
IUPAC Nametert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol
SMILESC.CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(O)cc3)cn3cncc23)CC1.Oc1ccc(-c2cc(NC3CCNCC3)c3cncn3c2)cc1
InChIInChI=1S/C23H28N4O3.C18H20N4O.CH4/c1-23(2,3)30-22(29)26-10-8-18(9-11-26)25-20-12-17(14-27-15-24-13-21(20)27)16-4-6-19(28)7-5-16;23-16-3-1-13(2-4-16)14-9-17(18-10-20-12-22(18)11-14)21-15-5-7-19-8-6-15;/h4-7,12-15,18,25,28H,8-11H2,1-3H3;1-4,9-12,15,19,21,23H,5-8H2;1H4
InChIKeyUYGPTQWTKFZGIP-UHFFFAOYSA-N
XLogP8.03
TPSA140.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 58.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 136219283
2-[5-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
CID 155539272
US10851102, Example 51
CID 154605100
US10851102, Example 4
CID 154605107
US10851102, Example 50
CID 154605140
US11339160, Ex No. 17
CID 154660496
4-(2-(6-(5-fluoropyridin-3-yl)-1-isopropyl-1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl)phenol
CID 46214203
tert-butyl 9-[(2-{1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]ethyl}indolizin-3-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 118581206
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 136506749
methyl N-[3-amino-1-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 144652354
[9-[[2-(3-fluoro-4-methoxyphenyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 156069495
[9-[[2-(3-Fluoro-4-methoxyphenyl)-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 156069501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol?
The IUPAC name of tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol (CID 161227077) is tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol.
What is the SMILES notation for tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol?
The canonical SMILES for tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol is C.CC(C)(C)OC(=O)N1CCC(Nc2cc(-c3ccc(O)cc3)cn3cncc23)CC1.Oc1ccc(-c2cc(NC3CCNCC3)c3cncn3c2)cc1.
What is the InChIKey of tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol?
The InChIKey is UYGPTQWTKFZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C18H20N4O.CH4/c1-23(2,3)30-22(29)26-10-8-18(9-11-26)25-20-12-17(14-27-15-24-13-21(20)27)16-4-6-19(28)7-5-16;23-16-3-1-13(2-4-16)14-9-17(18-10-20-12-22(18)11-14)21-15-5-7-19-8-6-15;/h4-7,12-15,18,25,28H,8-11H2,1-3H3;1-4,9-12,15,19,21,23H,5-8H2;1H4.
What are the key properties of tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol?
tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol has a molecular weight of 732.93 g/mol, XLogP of 8.03, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]amino]piperidine-1-carboxylate;methane;4-[8-(piperidin-4-ylamino)imidazo[1,5-a]pyridin-6-yl]phenol is sourced from PubChem (CID 161227077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).