N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine

C57H75FN10O6 — CID 87637055

IUPACN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)cc(OCC)c1-c1ccc(F)cc1.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C37H46FN5O4.C20H29N5O2/c1-5-46-33-20-25(21-34(47-6-2)35(33)26-10-12-27(38)13-11-26)24-42-18-14-28(15-19-42)39-37-40-30-23-32(45-4)31(44-3)22-29(30)36(41-37)43-16-8-7-9-17-43;1-26-17-12-15-16(13-18(17)27-2)23-20(22-14-6-8-21-9-7-14)24-19(15)25-10-4-3-5-11-25/h10-13,20-23,28H,5-9,14-19,24H2,1-4H3,(H,39,40,41);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyDIHSUWAFZPSSLS-UHFFFAOYSA-N
MW1015.29 g/mol
LogP10.12
Rot. Bonds17

About N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine

N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine (PubChem CID 87637055) has the molecular formula C57H75FN10O6 and a molecular weight of 1015.29 g/mol. Its IUPAC name is N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine.

Molecular Properties

Compound NameN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
PubChem CID87637055
Molecular FormulaC57H75FN10O6
Molecular Weight1015.29 g/mol
Exact Mass1014.59
IUPAC NameN-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)cc(OCC)c1-c1ccc(F)cc1.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC
InChIInChI=1S/C37H46FN5O4.C20H29N5O2/c1-5-46-33-20-25(21-34(47-6-2)35(33)26-10-12-27(38)13-11-26)24-42-18-14-28(15-19-42)39-37-40-30-23-32(45-4)31(44-3)22-29(30)36(41-37)43-16-8-7-9-17-43;1-26-17-12-15-16(13-18(17)27-2)23-20(22-14-6-8-21-9-7-14)24-19(15)25-10-4-3-5-11-25/h10-13,20-23,28H,5-9,14-19,24H2,1-4H3,(H,39,40,41);12-14,21H,3-11H2,1-2H3,(H,22,23,24)
InChIKeyDIHSUWAFZPSSLS-UHFFFAOYSA-N
XLogP10.12
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.29
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine with MolForge

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Related Compounds

4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-isoquinolin-5-yloxyphenyl)piperazine-1-carboxamide
CID 10168074
Lsd1-IN-18
CID 156009002
2-[4-(2-Ethoxy-2-phenylpropoxy)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 14022379
2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6,7-dimethoxy-quinazolin-4-ylamine
CID 19063108
Pde10A-IN-3
CID 24945552
HKMTi-1-005
CID 53315436
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-amine
CID 53315437
2-cyclohexyl-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 53315875
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperidin-1-yl)quinazolin-4-amine
CID 71738181
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methoxypiperidin-1-yl)quinazolin-4-amine
CID 71738259
N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71738262
N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 71738398

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The IUPAC name of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine (CID 87637055) is N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine.
What is the SMILES notation for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The canonical SMILES for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine is CCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)cc(OCC)c1-c1ccc(F)cc1.COc1cc2nc(NC3CCNCC3)nc(N3CCCCC3)c2cc1OC.
What is the InChIKey of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
The InChIKey is DIHSUWAFZPSSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46FN5O4.C20H29N5O2/c1-5-46-33-20-25(21-34(47-6-2)35(33)26-10-12-27(38)13-11-26)24-42-18-14-28(15-19-42)39-37-40-30-23-32(45-4)31(44-3)22-29(30)36(41-37)43-16-8-7-9-17-43;1-26-17-12-15-16(13-18(17)27-2)23-20(22-14-6-8-21-9-7-14)24-19(15)25-10-4-3-5-11-25/h10-13,20-23,28H,5-9,14-19,24H2,1-4H3,(H,39,40,41);12-14,21H,3-11H2,1-2H3,(H,22,23,24).
What are the key properties of N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine?
N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine has a molecular weight of 1015.29 g/mol, XLogP of 10.12, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine;6,7-dimethoxy-4-piperidin-1-yl-N-piperidin-4-ylquinazolin-2-amine is sourced from PubChem (CID 87637055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).