2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea

C56H71F2N19O2 — CID 143924873

IUPAC2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea
SMILESCC.CC.CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.CF.[H]/N=C(\c1cc2cc(F)ccc2[nH]1)c1c(N)ncnc1NC(C)C.[H]/N=C(\c1cc2ccccc2[nH]1)c1c(NC(=O)N(C)C)ncnc1NC(C)C
InChIInChI=1S/C19H23N7O.C16H17FN6.C16H16N6O.2C2H6.CH3F/c1-11(2)23-17-15(18(22-10-21-17)25-19(27)26(3)4)16(20)14-9-12-7-5-6-8-13(12)24-14;1-8(2)22-16-13(15(19)20-7-21-16)14(18)12-6-9-5-10(17)3-4-11(9)23-12;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12;3*1-2/h5-11,20,24H,1-4H3,(H2,21,22,23,25,27);3-8,18,23H,1-2H3,(H3,19,20,21,22);3-8,20,23H,1-2H3,(H2,17,18,19);2*1-2H3;1H3/b20-16+;18-14+;;;;
InChIKeyGTJHPCQFFUDADQ-JKVLVSMFSA-N
MW1080.31 g/mol
LogP11.68
Rot. Bonds11

About 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea

2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea (PubChem CID 143924873) has the molecular formula C56H71F2N19O2 and a molecular weight of 1080.31 g/mol. Its IUPAC name is 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea
PubChem CID143924873
Molecular FormulaC56H71F2N19O2
Molecular Weight1080.31 g/mol
Exact Mass1079.60
IUPAC Name2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea
SMILESCC.CC.CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.CF.[H]/N=C(\c1cc2cc(F)ccc2[nH]1)c1c(N)ncnc1NC(C)C.[H]/N=C(\c1cc2ccccc2[nH]1)c1c(NC(=O)N(C)C)ncnc1NC(C)C
InChIInChI=1S/C19H23N7O.C16H17FN6.C16H16N6O.2C2H6.CH3F/c1-11(2)23-17-15(18(22-10-21-17)25-19(27)26(3)4)16(20)14-9-12-7-5-6-8-13(12)24-14;1-8(2)22-16-13(15(19)20-7-21-16)14(18)12-6-9-5-10(17)3-4-11(9)23-12;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12;3*1-2/h5-11,20,24H,1-4H3,(H2,21,22,23,25,27);3-8,18,23H,1-2H3,(H3,19,20,21,22);3-8,20,23H,1-2H3,(H2,17,18,19);2*1-2H3;1H3/b20-16+;18-14+;;;;
InChIKeyGTJHPCQFFUDADQ-JKVLVSMFSA-N
XLogP11.68
TPSA318.90 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001080.31
LogP ≤ 511.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

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-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea with MolForge

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Related Compounds

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1-((1S,4S)-5-(4-(3-(4-fluoro-3-hydroxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethanone
CID 46879450
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-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
US10172858, Table 2.42
CID 136088604
US10172858, Table 2.16
CID 136088607
3-[4-Amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515008
3-[4-Amino-1-[[2-(pyrrolidin-1-ylmethyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515009
3-[4-Amino-1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515020
3-[4-Amino-1-[[2-[2-(4-methylpiperazin-1-yl)ethyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515062
3-[4-Amino-1-[1-(2-pyrrolidin-1-ylquinolin-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 58515152

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea?
The IUPAC name of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea (CID 143924873) is 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea?
The canonical SMILES for 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea is CC.CC.CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21.CF.[H]/N=C(\c1cc2cc(F)ccc2[nH]1)c1c(N)ncnc1NC(C)C.[H]/N=C(\c1cc2ccccc2[nH]1)c1c(NC(=O)N(C)C)ncnc1NC(C)C.
What is the InChIKey of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea?
The InChIKey is GTJHPCQFFUDADQ-JKVLVSMFSA-N. The full InChI is InChI=1S/C19H23N7O.C16H17FN6.C16H16N6O.2C2H6.CH3F/c1-11(2)23-17-15(18(22-10-21-17)25-19(27)26(3)4)16(20)14-9-12-7-5-6-8-13(12)24-14;1-8(2)22-16-13(15(19)20-7-21-16)14(18)12-6-9-5-10(17)3-4-11(9)23-12;1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12;3*1-2/h5-11,20,24H,1-4H3,(H2,21,22,23,25,27);3-8,18,23H,1-2H3,(H3,19,20,21,22);3-8,20,23H,1-2H3,(H2,17,18,19);2*1-2H3;1H3/b20-16+;18-14+;;;;.
What are the key properties of 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea?
2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea has a molecular weight of 1080.31 g/mol, XLogP of 11.68, 11 rotatable bonds, 11 hydrogen bond donors, and 16 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-5-ol;ethane;5-(5-fluoro-1H-indole-2-carboximidoyl)-4-N-propan-2-ylpyrimidine-4,6-diamine;fluoromethane;3-[5-(1H-indole-2-carboximidoyl)-6-(propan-2-ylamino)pyrimidin-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 143924873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).