4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

C40H40FN7O5 — CID 167052657

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(OCCN7CCOCC7)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C40H40FN7O5/c1-25-7-11-30-29(13-14-42-39(30)46-34-12-10-28(21-33(34)41)53-20-17-48-15-18-52-19-16-48)36(25)47-40(49)32-6-4-5-31-37(32)44-24-45-38(31)43-23-26-8-9-27(50-2)22-35(26)51-3/h4-14,21-22,24H,15-20,23H2,1-3H3,(H,42,46)(H,47,49)(H,43,44,45)
InChIKeyKGKVHDBRGHOUAX-UHFFFAOYSA-N
MW717.80 g/mol
LogP6.96
Rot. Bonds13

About 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 167052657) has the molecular formula C40H40FN7O5 and a molecular weight of 717.80 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID167052657
Molecular FormulaC40H40FN7O5
Molecular Weight717.80 g/mol
Exact Mass717.31
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(OCCN7CCOCC7)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C40H40FN7O5/c1-25-7-11-30-29(13-14-42-39(30)46-34-12-10-28(21-33(34)41)53-20-17-48-15-18-52-19-16-48)36(25)47-40(49)32-6-4-5-31-37(32)44-24-45-38(31)43-23-26-8-9-27(50-2)22-35(26)51-3/h4-14,21-22,24H,15-20,23H2,1-3H3,(H,42,46)(H,47,49)(H,43,44,45)
InChIKeyKGKVHDBRGHOUAX-UHFFFAOYSA-N
XLogP6.96
TPSA131.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.80
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 167052657) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(OCCN7CCOCC7)cc6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is KGKVHDBRGHOUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN7O5/c1-25-7-11-30-29(13-14-42-39(30)46-34-12-10-28(21-33(34)41)53-20-17-48-15-18-52-19-16-48)36(25)47-40(49)32-6-4-5-31-37(32)44-24-45-38(31)43-23-26-8-9-27(50-2)22-35(26)51-3/h4-14,21-22,24H,15-20,23H2,1-3H3,(H,42,46)(H,47,49)(H,43,44,45).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 717.80 g/mol, XLogP of 6.96, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[2-fluoro-4-(2-morpholin-4-ylethoxy)anilino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 167052657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).