N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

C49H59N9O6 — CID 166167964

IUPACN-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
SMILESCOc1nc(NCCN2CCN(CCCCOc3ccc(N(C)c4nc(C)nc5ccccc45)cc3)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C49H59N9O6/c1-32-30-34-20-21-49(3,4)38(34)31-41(32)64-42-19-18-40(63-42)45(59)53-43-46(60-6)54-48(55-47(43)61-7)50-22-24-58-27-25-57(26-28-58)23-10-11-29-62-36-16-14-35(15-17-36)56(5)44-37-12-8-9-13-39(37)51-33(2)52-44/h8-9,12-19,30-31H,10-11,20-29H2,1-7H3,(H,53,59)(H,50,54,55)
InChIKeyUIUSYJOOHXAXJE-UHFFFAOYSA-N
MW870.07 g/mol
LogP8.57
Rot. Bonds18

About N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (PubChem CID 166167964) has the molecular formula C49H59N9O6 and a molecular weight of 870.07 g/mol. Its IUPAC name is N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
PubChem CID166167964
Molecular FormulaC49H59N9O6
Molecular Weight870.07 g/mol
Exact Mass869.46
IUPAC NameN-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
SMILESCOc1nc(NCCN2CCN(CCCCOc3ccc(N(C)c4nc(C)nc5ccccc45)cc3)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1
InChIInChI=1S/C49H59N9O6/c1-32-30-34-20-21-49(3,4)38(34)31-41(32)64-42-19-18-40(63-42)45(59)53-43-46(60-6)54-48(55-47(43)61-7)50-22-24-58-27-25-57(26-28-58)23-10-11-29-62-36-16-14-35(15-17-36)56(5)44-37-12-8-9-13-39(37)51-33(2)52-44/h8-9,12-19,30-31H,10-11,20-29H2,1-7H3,(H,53,59)(H,50,54,55)
InChIKeyUIUSYJOOHXAXJE-UHFFFAOYSA-N
XLogP8.57
TPSA152.47 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.07
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The IUPAC name of N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (CID 166167964) is N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.
What is the SMILES notation for N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The canonical SMILES for N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is COc1nc(NCCN2CCN(CCCCOc3ccc(N(C)c4nc(C)nc5ccccc45)cc3)CC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1.
What is the InChIKey of N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
The InChIKey is UIUSYJOOHXAXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N9O6/c1-32-30-34-20-21-49(3,4)38(34)31-41(32)64-42-19-18-40(63-42)45(59)53-43-46(60-6)54-48(55-47(43)61-7)50-22-24-58-27-25-57(26-28-58)23-10-11-29-62-36-16-14-35(15-17-36)56(5)44-37-12-8-9-13-39(37)51-33(2)52-44/h8-9,12-19,30-31H,10-11,20-29H2,1-7H3,(H,53,59)(H,50,54,55).
What are the key properties of N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?
N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide has a molecular weight of 870.07 g/mol, XLogP of 8.57, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dimethoxy-2-[2-[4-[4-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butyl]piperazin-1-yl]ethylamino]pyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 166167964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).