2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol

C38H43N13O2 — CID 143924877

IUPAC2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol
SMILESCC.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.CO.[H]/N=C(\c1cc2ccccc2[nH]1)c1c(N)ncnc1NCc1cccnc1
InChIInChI=1S/C19H17N7.C16H16N6O.C2H6.CH4O/c20-17(15-8-13-5-1-2-6-14(13)26-15)16-18(21)24-11-25-19(16)23-10-12-4-3-7-22-9-12;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)11-6-9-10(20-11)4-3-5-12(9)23;2*1-2/h1-9,11,20,26H,10H2,(H3,21,23,24,25);3-8,20,23H,1-2H3,(H2,17,18,19);1-2H3;2H,1H3/b20-17+;;;
InChIKeyRJAFSGIUVKMSTH-NMFZGBMOSA-N
MW713.85 g/mol
LogP6.44
Rot. Bonds7

About 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol

2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol (PubChem CID 143924877) has the molecular formula C38H43N13O2 and a molecular weight of 713.85 g/mol. Its IUPAC name is 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol.

Molecular Properties

Compound Name2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol
PubChem CID143924877
Molecular FormulaC38H43N13O2
Molecular Weight713.85 g/mol
Exact Mass713.37
IUPAC Name2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol
SMILESCC.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.CO.[H]/N=C(\c1cc2ccccc2[nH]1)c1c(N)ncnc1NCc1cccnc1
InChIInChI=1S/C19H17N7.C16H16N6O.C2H6.CH4O/c20-17(15-8-13-5-1-2-6-14(13)26-15)16-18(21)24-11-25-19(16)23-10-12-4-3-7-22-9-12;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)11-6-9-10(20-11)4-3-5-12(9)23;2*1-2/h1-9,11,20,26H,10H2,(H3,21,23,24,25);3-8,20,23H,1-2H3,(H2,17,18,19);1-2H3;2H,1H3/b20-17+;;;
InChIKeyRJAFSGIUVKMSTH-NMFZGBMOSA-N
XLogP6.44
TPSA242.23 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 56.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol with MolForge

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Related Compounds

Torkinib
CID 135565635
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880075
3-(7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880076
3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
3-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880136
US10172858, Table 2.42
CID 136088604
4-[3-(1-piperidin-4-ylpyrazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 155525009
US10294229, Example 103
CID 124160309
US10071079, Example 490
CID 132272355
US10071079, Example 491
CID 132272356
US10071079, Example 495
CID 132272359

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol?
The IUPAC name of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol (CID 143924877) is 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol.
What is the SMILES notation for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol?
The canonical SMILES for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol is CC.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.CO.[H]/N=C(\c1cc2ccccc2[nH]1)c1c(N)ncnc1NCc1cccnc1.
What is the InChIKey of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol?
The InChIKey is RJAFSGIUVKMSTH-NMFZGBMOSA-N. The full InChI is InChI=1S/C19H17N7.C16H16N6O.C2H6.CH4O/c20-17(15-8-13-5-1-2-6-14(13)26-15)16-18(21)24-11-25-19(16)23-10-12-4-3-7-22-9-12;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)11-6-9-10(20-11)4-3-5-12(9)23;2*1-2/h1-9,11,20,26H,10H2,(H3,21,23,24,25);3-8,20,23H,1-2H3,(H2,17,18,19);1-2H3;2H,1H3/b20-17+;;;.
What are the key properties of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol?
2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol has a molecular weight of 713.85 g/mol, XLogP of 6.44, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane;5-(1H-indole-2-carboximidoyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine;methanol is sourced from PubChem (CID 143924877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).