2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one

C55H48F12N14O — CID 150693989

IUPAC2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C55H48F12N14O/c1-31(80-21-17-78(18-22-80)29-45-74-41-25-33(47-39(52(56,57)58)5-3-15-68-47)7-11-37(41)50(76-45)72-35-9-13-43(70-27-35)54(62,63)64)49(82)32(2)81-23-19-79(20-24-81)30-46-75-42-26-34(48-40(53(59,60)61)6-4-16-69-48)8-12-38(42)51(77-46)73-36-10-14-44(71-28-36)55(65,66)67/h3-16,25-28,31-32H,17-24,29-30H2,1-2H3,(H,72,74,76)(H,73,75,77)
InChIKeyJKLYDUBDZNOVLB-UHFFFAOYSA-N
MW1149.06 g/mol
LogP11.33
Rot. Bonds14

About 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one

2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one (PubChem CID 150693989) has the molecular formula C55H48F12N14O and a molecular weight of 1149.06 g/mol. Its IUPAC name is 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one.

Molecular Properties

Compound Name2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one
PubChem CID150693989
Molecular FormulaC55H48F12N14O
Molecular Weight1149.06 g/mol
Exact Mass1148.39
IUPAC Name2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one
SMILESCC(C(=O)C(C)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1
InChIInChI=1S/C55H48F12N14O/c1-31(80-21-17-78(18-22-80)29-45-74-41-25-33(47-39(52(56,57)58)5-3-15-68-47)7-11-37(41)50(76-45)72-35-9-13-43(70-27-35)54(62,63)64)49(82)32(2)81-23-19-79(20-24-81)30-46-75-42-26-34(48-40(53(59,60)61)6-4-16-69-48)8-12-38(42)51(77-46)73-36-10-14-44(71-28-36)55(65,66)67/h3-16,25-28,31-32H,17-24,29-30H2,1-2H3,(H,72,74,76)(H,73,75,77)
InChIKeyJKLYDUBDZNOVLB-UHFFFAOYSA-N
XLogP11.33
TPSA157.21 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.06
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one?
The IUPAC name of 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one (CID 150693989) is 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one.
What is the SMILES notation for 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one?
The canonical SMILES for 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one is CC(C(=O)C(C)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1)N1CCN(Cc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)CC1.
What is the InChIKey of 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one?
The InChIKey is JKLYDUBDZNOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H48F12N14O/c1-31(80-21-17-78(18-22-80)29-45-74-41-25-33(47-39(52(56,57)58)5-3-15-68-47)7-11-37(41)50(76-45)72-35-9-13-43(70-27-35)54(62,63)64)49(82)32(2)81-23-19-79(20-24-81)30-46-75-42-26-34(48-40(53(59,60)61)6-4-16-69-48)8-12-38(42)51(77-46)73-36-10-14-44(71-28-36)55(65,66)67/h3-16,25-28,31-32H,17-24,29-30H2,1-2H3,(H,72,74,76)(H,73,75,77).
What are the key properties of 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one?
2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one has a molecular weight of 1149.06 g/mol, XLogP of 11.33, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[[7-[3-(trifluoromethyl)-2-pyridinyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]pentan-3-one is sourced from PubChem (CID 150693989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).