4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide

C31H29ClFN7O3 — CID 167052653

IUPAC4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(OCCN2CCOCC2)cc2c(N)ncnc12
InChIInChI=1S/C31H29ClFN7O3/c1-18-5-6-21-20(7-8-35-30(21)38-25-4-2-3-24(32)26(25)33)27(18)39-31(41)23-16-19(15-22-28(23)36-17-37-29(22)34)43-14-11-40-9-12-42-13-10-40/h2-8,15-17H,9-14H2,1H3,(H,35,38)(H,39,41)(H2,34,36,37)
InChIKeyLMIVZOCWBXTQGW-UHFFFAOYSA-N
MW602.07 g/mol
LogP5.57
Rot. Bonds8

About 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide (PubChem CID 167052653) has the molecular formula C31H29ClFN7O3 and a molecular weight of 602.07 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide
PubChem CID167052653
Molecular FormulaC31H29ClFN7O3
Molecular Weight602.07 g/mol
Exact Mass601.20
IUPAC Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(OCCN2CCOCC2)cc2c(N)ncnc12
InChIInChI=1S/C31H29ClFN7O3/c1-18-5-6-21-20(7-8-35-30(21)38-25-4-2-3-24(32)26(25)33)27(18)39-31(41)23-16-19(15-22-28(23)36-17-37-29(22)34)43-14-11-40-9-12-42-13-10-40/h2-8,15-17H,9-14H2,1H3,(H,35,38)(H,39,41)(H2,34,36,37)
InChIKeyLMIVZOCWBXTQGW-UHFFFAOYSA-N
XLogP5.57
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.07
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide (CID 167052653) is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1cc(OCCN2CCOCC2)cc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide?
The InChIKey is LMIVZOCWBXTQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O3/c1-18-5-6-21-20(7-8-35-30(21)38-25-4-2-3-24(32)26(25)33)27(18)39-31(41)23-16-19(15-22-28(23)36-17-37-29(22)34)43-14-11-40-9-12-42-13-10-40/h2-8,15-17H,9-14H2,1H3,(H,35,38)(H,39,41)(H2,34,36,37).
What are the key properties of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide?
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide has a molecular weight of 602.07 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(2-morpholin-4-ylethoxy)quinazoline-8-carboxamide is sourced from PubChem (CID 167052653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).