2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane

C38H43N13O2 — CID 144716975

IUPAC2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane
SMILESCC.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.[H]/N=C(\c1cc2cc(O)ccc2[nH]1)c1c(N)ncnc1NCC(/C=C\C)=C/N=C
InChIInChI=1S/C20H21N7O.C16H16N6O.C2H6/c1-3-4-12(9-23-2)10-24-20-17(19(22)25-11-26-20)18(21)16-8-13-7-14(28)5-6-15(13)27-16;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;1-2/h3-9,11,21,27-28H,2,10H2,1H3,(H3,22,24,25,26);3-8,20,23H,1-2H3,(H2,17,18,19);1-2H3/b4-3-,12-9+,21-18+;;
InChIKeyUQAHUFSCPKMOLO-JKAKUMHRSA-N
MW713.85 g/mol
LogP7.10
Rot. Bonds9

About 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane

2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane (PubChem CID 144716975) has the molecular formula C38H43N13O2 and a molecular weight of 713.85 g/mol. Its IUPAC name is 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane.

Molecular Properties

Compound Name2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane
PubChem CID144716975
Molecular FormulaC38H43N13O2
Molecular Weight713.85 g/mol
Exact Mass713.37
IUPAC Name2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane
SMILESCC.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.[H]/N=C(\c1cc2cc(O)ccc2[nH]1)c1c(N)ncnc1NCC(/C=C\C)=C/N=C
InChIInChI=1S/C20H21N7O.C16H16N6O.C2H6/c1-3-4-12(9-23-2)10-24-20-17(19(22)25-11-26-20)18(21)16-8-13-7-14(28)5-6-15(13)27-16;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;1-2/h3-9,11,21,27-28H,2,10H2,1H3,(H3,22,24,25,26);3-8,20,23H,1-2H3,(H2,17,18,19);1-2H3/b4-3-,12-9+,21-18+;;
InChIKeyUQAHUFSCPKMOLO-JKAKUMHRSA-N
XLogP7.10
TPSA241.70 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500713.85
LogP ≤ 57.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane with MolForge

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Related Compounds

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CID 118009188
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-(3-Indolylmethyl)-6-(3-hydroxylphenyl)[1,2,4]triazolo[4,3-b][1,2,4]triazine
CID 57406046
US10172858, Table 2.62
CID 136088597
US10172858, Table 2.42
CID 136088604
US10172858, Table 2.16
CID 136088607
US10172858, Table 2.11
CID 136088611
3-[4-[4-(3-Hydroxyphenyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane?
The IUPAC name of 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane (CID 144716975) is 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane.
What is the SMILES notation for 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane?
The canonical SMILES for 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane is CC.CC(C)n1nc(-c2cc3c(O)cccc3[nH]2)c2c(N)ncnc21.[H]/N=C(\c1cc2cc(O)ccc2[nH]1)c1c(N)ncnc1NCC(/C=C\C)=C/N=C.
What is the InChIKey of 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane?
The InChIKey is UQAHUFSCPKMOLO-JKAKUMHRSA-N. The full InChI is InChI=1S/C20H21N7O.C16H16N6O.C2H6/c1-3-4-12(9-23-2)10-24-20-17(19(22)25-11-26-20)18(21)16-8-13-7-14(28)5-6-15(13)27-16;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;1-2/h3-9,11,21,27-28H,2,10H2,1H3,(H3,22,24,25,26);3-8,20,23H,1-2H3,(H2,17,18,19);1-2H3/b4-3-,12-9+,21-18+;;.
What are the key properties of 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane?
2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane has a molecular weight of 713.85 g/mol, XLogP of 7.10, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-[[(Z,2E)-2-[(methylideneamino)methylidene]pent-3-enyl]amino]pyrimidine-5-carboximidoyl]-1H-indol-5-ol;2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-4-ol;ethane is sourced from PubChem (CID 144716975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).