4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C28H24F3N9O3 — CID 117075257

IUPAC4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccnc(Nc3ccc(-c4nnn(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H23N9O.C2HF3O2/c1-3-20(17-22(4-1)34-13-15-36-16-14-34)24-10-12-28-26(30-24)29-21-8-6-19(7-9-21)25-31-33-35(32-25)23-5-2-11-27-18-23;3-2(4,5)1(6)7/h1-12,17-18H,13-16H2,(H,28,29,30);(H,6,7)
InChIKeyFNCSWKVZAGGCAA-UHFFFAOYSA-N
MW591.55 g/mol
LogP4.39
Rot. Bonds6

About 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117075257) has the molecular formula C28H24F3N9O3 and a molecular weight of 591.55 g/mol. Its IUPAC name is 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID117075257
Molecular FormulaC28H24F3N9O3
Molecular Weight591.55 g/mol
Exact Mass591.20
IUPAC Name4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccnc(Nc3ccc(-c4nnn(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H23N9O.C2HF3O2/c1-3-20(17-22(4-1)34-13-15-36-16-14-34)24-10-12-28-26(30-24)29-21-8-6-19(7-9-21)25-31-33-35(32-25)23-5-2-11-27-18-23;3-2(4,5)1(6)7/h1-12,17-18H,13-16H2,(H,28,29,30);(H,6,7)
InChIKeyFNCSWKVZAGGCAA-UHFFFAOYSA-N
XLogP4.39
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117075257) is 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccnc(Nc3ccc(-c4nnn(-c5cccnc5)n4)cc3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FNCSWKVZAGGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O.C2HF3O2/c1-3-20(17-22(4-1)34-13-15-36-16-14-34)24-10-12-28-26(30-24)29-21-8-6-19(7-9-21)25-31-33-35(32-25)23-5-2-11-27-18-23;3-2(4,5)1(6)7/h1-12,17-18H,13-16H2,(H,28,29,30);(H,6,7).
What are the key properties of 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 591.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-morpholin-4-ylphenyl)-N-[4-(2-pyridin-3-yltetrazol-5-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).