3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one

C64H80F3N13O6 — CID 145310433

IUPAC3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one
SMILESCCCn1cnc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2c1=O.Cc1nc2ccc3cc2c(=O)n1CC1C=C(C(F)(F)F)C=C1N1CCN(CCCO3)CC1.Cn1cnc2ccc(OCCCCN3CCNCC3)cc2c1=O
InChIInChI=1S/C24H31N5O2.C23H25F3N4O2.C17H24N4O2/c1-2-11-29-19-26-22-9-8-20(18-21(22)24(29)30)31-17-6-5-12-27-13-15-28(16-14-27)23-7-3-4-10-25-23;1-15-27-20-4-3-18-13-19(20)22(31)30(15)14-16-11-17(23(24,25)26)12-21(16)29-8-6-28(7-9-29)5-2-10-32-18;1-20-13-19-16-5-4-14(12-15(16)17(20)22)23-11-3-2-8-21-9-6-18-7-10-21/h3-4,7-10,18-19H,2,5-6,11-17H2,1H3;3-4,11-13,16H,2,5-10,14H2,1H3;4-5,12-13,18H,2-3,6-11H2,1H3
InChIKeyAPDUGGVOGFOQKO-UHFFFAOYSA-N
MW1184.42 g/mol
LogP7.29
Rot. Bonds15

About 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one

3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one (PubChem CID 145310433) has the molecular formula C64H80F3N13O6 and a molecular weight of 1184.42 g/mol. Its IUPAC name is 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one
PubChem CID145310433
Molecular FormulaC64H80F3N13O6
Molecular Weight1184.42 g/mol
Exact Mass1183.63
IUPAC Name3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one
SMILESCCCn1cnc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2c1=O.Cc1nc2ccc3cc2c(=O)n1CC1C=C(C(F)(F)F)C=C1N1CCN(CCCO3)CC1.Cn1cnc2ccc(OCCCCN3CCNCC3)cc2c1=O
InChIInChI=1S/C24H31N5O2.C23H25F3N4O2.C17H24N4O2/c1-2-11-29-19-26-22-9-8-20(18-21(22)24(29)30)31-17-6-5-12-27-13-15-28(16-14-27)23-7-3-4-10-25-23;1-15-27-20-4-3-18-13-19(20)22(31)30(15)14-16-11-17(23(24,25)26)12-21(16)29-8-6-28(7-9-29)5-2-10-32-18;1-20-13-19-16-5-4-14(12-15(16)17(20)22)23-11-3-2-8-21-9-6-18-7-10-21/h3-4,7-10,18-19H,2,5-6,11-17H2,1H3;3-4,11-13,16H,2,5-10,14H2,1H3;4-5,12-13,18H,2-3,6-11H2,1H3
InChIKeyAPDUGGVOGFOQKO-UHFFFAOYSA-N
XLogP7.29
TPSA173.48 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.42
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one?
The IUPAC name of 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one (CID 145310433) is 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one.
What is the SMILES notation for 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one?
The canonical SMILES for 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one is CCCn1cnc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2c1=O.Cc1nc2ccc3cc2c(=O)n1CC1C=C(C(F)(F)F)C=C1N1CCN(CCCO3)CC1.Cn1cnc2ccc(OCCCCN3CCNCC3)cc2c1=O.
What is the InChIKey of 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one?
The InChIKey is APDUGGVOGFOQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.C23H25F3N4O2.C17H24N4O2/c1-2-11-29-19-26-22-9-8-20(18-21(22)24(29)30)31-17-6-5-12-27-13-15-28(16-14-27)23-7-3-4-10-25-23;1-15-27-20-4-3-18-13-19(20)22(31)30(15)14-16-11-17(23(24,25)26)12-21(16)29-8-6-28(7-9-29)5-2-10-32-18;1-20-13-19-16-5-4-14(12-15(16)17(20)22)23-11-3-2-8-21-9-6-18-7-10-21/h3-4,7-10,18-19H,2,5-6,11-17H2,1H3;3-4,11-13,16H,2,5-10,14H2,1H3;4-5,12-13,18H,2-3,6-11H2,1H3.
What are the key properties of 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one?
3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one has a molecular weight of 1184.42 g/mol, XLogP of 7.29, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(4-piperazin-1-ylbutoxy)quinazolin-4-one;21-methyl-5-(trifluoromethyl)-15-oxa-1,8,11,20-tetrazapentacyclo[14.5.3.28,11.03,7.019,23]hexacosa-4,6,16(24),17,19(23),20-hexaen-22-one;3-propyl-6-[4-(4-pyridin-2-ylpiperazin-1-yl)butoxy]quinazolin-4-one is sourced from PubChem (CID 145310433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).