(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde

C25H30F4N6O2 — CID 175264102

IUPAC(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(F)c(C(F)(F)F)c3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H30F4N6O2/c1-14(2)35-12-18-22(21(35)13-36)31-24(34-9-7-33(8-10-34)16(4)37)32-23(18)30-15(3)17-5-6-20(26)19(11-17)25(27,28)29/h5-6,11,13-15,21H,7-10,12H2,1-4H3,(H,30,31,32)/t15?,21-/m0/s1
InChIKeyIVQJOQZNYNWTGJ-FXMQYSIJSA-N
MW522.55 g/mol
LogP3.94
Rot. Bonds6

About (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde

(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde (PubChem CID 175264102) has the molecular formula C25H30F4N6O2 and a molecular weight of 522.55 g/mol. Its IUPAC name is (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde.

Molecular Properties

Compound Name(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
PubChem CID175264102
Molecular FormulaC25H30F4N6O2
Molecular Weight522.55 g/mol
Exact Mass522.24
IUPAC Name(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(F)c(C(F)(F)F)c3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H30F4N6O2/c1-14(2)35-12-18-22(21(35)13-36)31-24(34-9-7-33(8-10-34)16(4)37)32-23(18)30-15(3)17-5-6-20(26)19(11-17)25(27,28)29/h5-6,11,13-15,21H,7-10,12H2,1-4H3,(H,30,31,32)/t15?,21-/m0/s1
InChIKeyIVQJOQZNYNWTGJ-FXMQYSIJSA-N
XLogP3.94
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
The IUPAC name of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde (CID 175264102) is (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde.
What is the SMILES notation for (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
The canonical SMILES for (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde is CC(=O)N1CCN(c2nc(NC(C)c3ccc(F)c(C(F)(F)F)c3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1.
What is the InChIKey of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
The InChIKey is IVQJOQZNYNWTGJ-FXMQYSIJSA-N. The full InChI is InChI=1S/C25H30F4N6O2/c1-14(2)35-12-18-22(21(35)13-36)31-24(34-9-7-33(8-10-34)16(4)37)32-23(18)30-15(3)17-5-6-20(26)19(11-17)25(27,28)29/h5-6,11,13-15,21H,7-10,12H2,1-4H3,(H,30,31,32)/t15?,21-/m0/s1.
What are the key properties of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde has a molecular weight of 522.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-fluoro-3-(trifluoromethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 175264102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).