4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

C27H28ClF3N10O4 — CID 44529397

IUPAC4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCc3cnc(C)nc3N)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN10O2.C2HF3O2/c1-3-36-22-18(37-9-5-8-29-11-16-12-30-14(2)32-23(16)27)13-31-19(15-6-4-7-17(26)10-15)20(22)33-25(36)21-24(28)35-38-34-21;3-2(4,5)1(6)7/h4,6-7,10,12-13,29H,3,5,8-9,11H2,1-2H3,(H2,28,35)(H2,27,30,32);(H,6,7)
InChIKeyQUNCZTSOWCAKDM-UHFFFAOYSA-N
MW649.03 g/mol
LogP4.28
Rot. Bonds10

About 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid

4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 44529397) has the molecular formula C27H28ClF3N10O4 and a molecular weight of 649.03 g/mol. Its IUPAC name is 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID44529397
Molecular FormulaC27H28ClF3N10O4
Molecular Weight649.03 g/mol
Exact Mass648.19
IUPAC Name4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCc3cnc(C)nc3N)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27ClN10O2.C2HF3O2/c1-3-36-22-18(37-9-5-8-29-11-16-12-30-14(2)32-23(16)27)13-31-19(15-6-4-7-17(26)10-15)20(22)33-25(36)21-24(28)35-38-34-21;3-2(4,5)1(6)7/h4,6-7,10,12-13,29H,3,5,8-9,11H2,1-2H3,(H2,28,35)(H2,27,30,32);(H,6,7)
InChIKeyQUNCZTSOWCAKDM-UHFFFAOYSA-N
XLogP4.28
TPSA206.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.03
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid (CID 44529397) is 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(Cl)c3)ncc(OCCCNCc3cnc(C)nc3N)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is QUNCZTSOWCAKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN10O2.C2HF3O2/c1-3-36-22-18(37-9-5-8-29-11-16-12-30-14(2)32-23(16)27)13-31-19(15-6-4-7-17(26)10-15)20(22)33-25(36)21-24(28)35-38-34-21;3-2(4,5)1(6)7/h4,6-7,10,12-13,29H,3,5,8-9,11H2,1-2H3,(H2,28,35)(H2,27,30,32);(H,6,7).
What are the key properties of 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid?
4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 649.03 g/mol, XLogP of 4.28, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-[(4-amino-2-methylpyrimidin-5-yl)methylamino]propoxy]-4-(3-chlorophenyl)-1-ethylimidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).