4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

C18H19F3N6O3 — CID 69322237

IUPAC4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O.C2HF3O2/c1-9(2)19-15-12-7-8-18-14(12)21-16(22-15)20-11-5-3-10(4-6-11)13(17)23;3-2(4,5)1(6)7/h3-9H,1-2H3,(H2,17,23)(H3,18,19,20,21,22);(H,6,7)
InChIKeyGIDKRMPHYNUEMQ-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.25
Rot. Bonds5

About 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 69322237) has the molecular formula C18H19F3N6O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID69322237
Molecular FormulaC18H19F3N6O3
Molecular Weight424.38 g/mol
Exact Mass424.15
IUPAC Name4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6O.C2HF3O2/c1-9(2)19-15-12-7-8-18-14(12)21-16(22-15)20-11-5-3-10(4-6-11)13(17)23;3-2(4,5)1(6)7/h3-9H,1-2H3,(H2,17,23)(H3,18,19,20,21,22);(H,6,7)
InChIKeyGIDKRMPHYNUEMQ-UHFFFAOYSA-N
XLogP3.25
TPSA146.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 69322237) is 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is CC(C)Nc1nc(Nc2ccc(C(N)=O)cc2)nc2[nH]ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GIDKRMPHYNUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O.C2HF3O2/c1-9(2)19-15-12-7-8-18-14(12)21-16(22-15)20-11-5-3-10(4-6-11)13(17)23;3-2(4,5)1(6)7/h3-9H,1-2H3,(H2,17,23)(H3,18,19,20,21,22);(H,6,7).
What are the key properties of 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 424.38 g/mol, XLogP of 3.25, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69322237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).