2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate

C48H56N14O5 — CID 157098072

IUPAC2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
SMILESCc1ccc2c(c1)cc(-c1nn(C3CC(N4CCOCC4)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1
InChIInChI=1S/C27H33N7O3.C21H23N7O2/c1-16-5-6-20-17(11-16)12-21(33(20)26(35)37-27(2,3)4)23-22-24(28)29-15-30-25(22)34(31-23)19-13-18(14-19)32-7-9-36-10-8-32;22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h5-6,11-12,15,18-19H,7-10,13-14H2,1-4H3,(H2,28,29,30);1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24)
InChIKeyAFLAVUMXJFWJBK-UHFFFAOYSA-N
MW909.07 g/mol
LogP6.46
Rot. Bonds6

About 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate

2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate (PubChem CID 157098072) has the molecular formula C48H56N14O5 and a molecular weight of 909.07 g/mol. Its IUPAC name is 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate.

Molecular Properties

Compound Name2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
PubChem CID157098072
Molecular FormulaC48H56N14O5
Molecular Weight909.07 g/mol
Exact Mass908.46
IUPAC Name2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate
SMILESCc1ccc2c(c1)cc(-c1nn(C3CC(N4CCOCC4)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1
InChIInChI=1S/C27H33N7O3.C21H23N7O2/c1-16-5-6-20-17(11-16)12-21(33(20)26(35)37-27(2,3)4)23-22-24(28)29-15-30-25(22)34(31-23)19-13-18(14-19)32-7-9-36-10-8-32;22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h5-6,11-12,15,18-19H,7-10,13-14H2,1-4H3,(H2,28,29,30);1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24)
InChIKeyAFLAVUMXJFWJBK-UHFFFAOYSA-N
XLogP6.46
TPSA231.43 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.07
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate with MolForge

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Related Compounds

US10172858, Table 2.49
CID 135911778
US10172858, Table 2.33
CID 136088582
US10172858, Table 2.52
CID 136088591
US10172858, Table 2.57
CID 136088595
US10172858, Table 2.34
CID 136088616
2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-ol
CID 136593334
Tert-butyl 2-[1-(1-acetylpiperidin-4-yl)-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate
CID 129058565
Tert-butyl 2-[4-amino-1-(3-hydroxycyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-hydroxyindole-1-carboxylate
CID 132170534
2-[4-amino-1-[4-[2-(4-methylpiperazin-1-yl)ethyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 136593327
2-[4-amino-1-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 136593339
5-[2-[4-amino-3-[5-[2-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-1H-indol-2-yl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-7-ol
CID 136623581

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?
The IUPAC name of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate (CID 157098072) is 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate.
What is the SMILES notation for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?
The canonical SMILES for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate is Cc1ccc2c(c1)cc(-c1nn(C3CC(N4CCOCC4)C3)c3ncnc(N)c13)n2C(=O)OC(C)(C)C.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CC(N2CCOCC2)C1.
What is the InChIKey of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?
The InChIKey is AFLAVUMXJFWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3.C21H23N7O2/c1-16-5-6-20-17(11-16)12-21(33(20)26(35)37-27(2,3)4)23-22-24(28)29-15-30-25(22)34(31-23)19-13-18(14-19)32-7-9-36-10-8-32;22-20-18-19(17-8-12-7-15(29)1-2-16(12)25-17)26-28(21(18)24-11-23-20)14-9-13(10-14)27-3-5-30-6-4-27/h5-6,11-12,15,18-19H,7-10,13-14H2,1-4H3,(H2,28,29,30);1-2,7-8,11,13-14,25,29H,3-6,9-10H2,(H2,22,23,24).
What are the key properties of 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate?
2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate has a molecular weight of 909.07 g/mol, XLogP of 6.46, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;tert-butyl 2-[4-amino-1-(3-morpholin-4-ylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-methylindole-1-carboxylate is sourced from PubChem (CID 157098072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).