1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

C28H34F2N4O4 — CID 149032908

IUPAC1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C28H34F2N4O4/c1-17(20-6-5-7-21(12-20)28(29,30)16-35)31-27-23-13-22(25(38-4)14-24(23)32-18(2)33-27)19-8-10-34(11-9-19)26(36)15-37-3/h5-7,12-14,17,19,35H,8-11,15-16H2,1-4H3,(H,31,32,33)/t17-/m1/s1
InChIKeyQFZGZLJPVPYXLG-QGZVFWFLSA-N
MW528.60 g/mol
LogP4.56
Rot. Bonds9

About 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 149032908) has the molecular formula C28H34F2N4O4 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID149032908
Molecular FormulaC28H34F2N4O4
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Name1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C28H34F2N4O4/c1-17(20-6-5-7-21(12-20)28(29,30)16-35)31-27-23-13-22(25(38-4)14-24(23)32-18(2)33-27)19-8-10-34(11-9-19)26(36)15-37-3/h5-7,12-14,17,19,35H,8-11,15-16H2,1-4H3,(H,31,32,33)/t17-/m1/s1
InChIKeyQFZGZLJPVPYXLG-QGZVFWFLSA-N
XLogP4.56
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone (CID 149032908) is 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4)nc(C)nc3cc2OC)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is QFZGZLJPVPYXLG-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H34F2N4O4/c1-17(20-6-5-7-21(12-20)28(29,30)16-35)31-27-23-13-22(25(38-4)14-24(23)32-18(2)33-27)19-8-10-34(11-9-19)26(36)15-37-3/h5-7,12-14,17,19,35H,8-11,15-16H2,1-4H3,(H,31,32,33)/t17-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 528.60 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 149032908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).