4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

C36H39F6N7O8 — CID 87561674

IUPAC4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cn4)nc4ccoc34)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37N7O4.2C2HF3O2/c1-32(2,3)23-9-6-21(7-10-23)29(40)34-24-5-4-13-39(20-24)28-27-25(12-16-43-27)35-31(37-28)36-26-11-8-22(19-33-26)30(41)38-14-17-42-18-15-38;2*3-2(4,5)1(6)7/h6-12,16,19,24H,4-5,13-15,17-18,20H2,1-3H3,(H,34,40)(H,33,35,36,37);2*(H,6,7)
InChIKeyQPAVGNNZCWYAPL-UHFFFAOYSA-N
MW811.74 g/mol
LogP5.80
Rot. Bonds6

About 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)

4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87561674) has the molecular formula C36H39F6N7O8 and a molecular weight of 811.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87561674
Molecular FormulaC36H39F6N7O8
Molecular Weight811.74 g/mol
Exact Mass811.28
IUPAC Name4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cn4)nc4ccoc34)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H37N7O4.2C2HF3O2/c1-32(2,3)23-9-6-21(7-10-23)29(40)34-24-5-4-13-39(20-24)28-27-25(12-16-43-27)35-31(37-28)36-26-11-8-22(19-33-26)30(41)38-14-17-42-18-15-38;2*3-2(4,5)1(6)7/h6-12,16,19,24H,4-5,13-15,17-18,20H2,1-3H3,(H,34,40)(H,33,35,36,37);2*(H,6,7)
InChIKeyQPAVGNNZCWYAPL-UHFFFAOYSA-N
XLogP5.80
TPSA200.32 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.74
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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CID 118644389
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CID 118644435
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CID 122191214
CID 122191214

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 87561674) is 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)c1ccc(C(=O)NC2CCCN(c3nc(Nc4ccc(C(=O)N5CCOCC5)cn4)nc4ccoc34)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QPAVGNNZCWYAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4.2C2HF3O2/c1-32(2,3)23-9-6-21(7-10-23)29(40)34-24-5-4-13-39(20-24)28-27-25(12-16-43-27)35-31(37-28)36-26-11-8-22(19-33-26)30(41)38-14-17-42-18-15-38;2*3-2(4,5)1(6)7/h6-12,16,19,24H,4-5,13-15,17-18,20H2,1-3H3,(H,34,40)(H,33,35,36,37);2*(H,6,7).
What are the key properties of 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid)?
4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 811.74 g/mol, XLogP of 5.80, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]furo[3,2-d]pyrimidin-4-yl]piperidin-3-yl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87561674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).