N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine

C26H30F3N3O3 — CID 170146499

IUPACN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2cc1OC(C)(C)C1CCOC1
InChIInChI=1S/C26H30F3N3O3/c1-15-31-20-12-21(33-5)22(35-25(2,3)17-9-10-34-14-17)11-18(20)24(32-15)30-13-16-7-6-8-19(23(16)27)26(4,28)29/h6-8,11-12,17H,9-10,13-14H2,1-5H3,(H,30,31,32)
InChIKeyPXLVTNFLJOOKHR-UHFFFAOYSA-N
MW489.54 g/mol
LogP6.00
Rot. Bonds8

About N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine

N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine (PubChem CID 170146499) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
PubChem CID170146499
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC NameN-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine
SMILESCOc1cc2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2cc1OC(C)(C)C1CCOC1
InChIInChI=1S/C26H30F3N3O3/c1-15-31-20-12-21(33-5)22(35-25(2,3)17-9-10-34-14-17)11-18(20)24(32-15)30-13-16-7-6-8-19(23(16)27)26(4,28)29/h6-8,11-12,17H,9-10,13-14H2,1-5H3,(H,30,31,32)
InChIKeyPXLVTNFLJOOKHR-UHFFFAOYSA-N
XLogP6.00
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine?
The IUPAC name of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine (CID 170146499) is N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine.
What is the SMILES notation for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine?
The canonical SMILES for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine is COc1cc2nc(C)nc(NCc3cccc(C(C)(F)F)c3F)c2cc1OC(C)(C)C1CCOC1.
What is the InChIKey of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine?
The InChIKey is PXLVTNFLJOOKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-15-31-20-12-21(33-5)22(35-25(2,3)17-9-10-34-14-17)11-18(20)24(32-15)30-13-16-7-6-8-19(23(16)27)26(4,28)29/h6-8,11-12,17H,9-10,13-14H2,1-5H3,(H,30,31,32).
What are the key properties of N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine?
N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine has a molecular weight of 489.54 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methyl-6-[2-(oxolan-3-yl)propan-2-yloxy]quinazolin-4-amine is sourced from PubChem (CID 170146499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).