2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

C24H30F3N7O — CID 136968210

IUPAC2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCC=C(NC)c1ccc(Nc2nc(NCC3(N)CCCCC3)nc3c[nH]c(O)c23)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N7O/c1-3-17(29-2)15-8-7-14(11-16(15)24(25,26)27)32-20-19-18(12-30-21(19)35)33-22(34-20)31-13-23(28)9-5-4-6-10-23/h3,7-8,11-12,29-30,35H,4-6,9-10,13,28H2,1-2H3,(H2,31,32,33,34)
InChIKeyJMYANVLWIASGIV-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.08
Rot. Bonds7

About 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol

2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (PubChem CID 136968210) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
PubChem CID136968210
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC Name2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol
SMILESCC=C(NC)c1ccc(Nc2nc(NCC3(N)CCCCC3)nc3c[nH]c(O)c23)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N7O/c1-3-17(29-2)15-8-7-14(11-16(15)24(25,26)27)32-20-19-18(12-30-21(19)35)33-22(34-20)31-13-23(28)9-5-4-6-10-23/h3,7-8,11-12,29-30,35H,4-6,9-10,13,28H2,1-2H3,(H2,31,32,33,34)
InChIKeyJMYANVLWIASGIV-UHFFFAOYSA-N
XLogP5.08
TPSA123.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500489.55
LogP ≤ 55.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The IUPAC name of 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol (CID 136968210) is 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol.
What is the SMILES notation for 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The canonical SMILES for 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is CC=C(NC)c1ccc(Nc2nc(NCC3(N)CCCCC3)nc3c[nH]c(O)c23)cc1C(F)(F)F.
What is the InChIKey of 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
The InChIKey is JMYANVLWIASGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-3-17(29-2)15-8-7-14(11-16(15)24(25,26)27)32-20-19-18(12-30-21(19)35)33-22(34-20)31-13-23(28)9-5-4-6-10-23/h3,7-8,11-12,29-30,35H,4-6,9-10,13,28H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol?
2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol has a molecular weight of 489.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminocyclohexyl)methylamino]-4-[4-[1-(methylamino)prop-1-enyl]-3-(trifluoromethyl)anilino]-6H-pyrrolo[3,4-d]pyrimidin-5-ol is sourced from PubChem (CID 136968210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).