5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C52H48F4N16O6 — CID 163764980

IUPAC5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CN(C)CC1(F)F.COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@H]1CN(C)CC1(F)F
InChIInChI=1S/2C26H24F2N8O3/c2*1-15-8-16(4-6-18(15)38-22-9-21-30-13-33-36(21)14-32-22)34-25-23-17(29-12-31-25)5-7-19(37-3)24(23)39-20-10-35(2)11-26(20,27)28/h2*4-9,12-14,20H,10-11H2,1-3H3,(H,29,31,34)/t2*20-/m10/s1
InChIKeyMBLVCMQACAISST-ZCLATKBISA-N
MW1069.05 g/mol
LogP8.50
Rot. Bonds14

About 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 163764980) has the molecular formula C52H48F4N16O6 and a molecular weight of 1069.05 g/mol. Its IUPAC name is 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID163764980
Molecular FormulaC52H48F4N16O6
Molecular Weight1069.05 g/mol
Exact Mass1068.39
IUPAC Name5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
SMILESCOc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CN(C)CC1(F)F.COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@H]1CN(C)CC1(F)F
InChIInChI=1S/2C26H24F2N8O3/c2*1-15-8-16(4-6-18(15)38-22-9-21-30-13-33-36(21)14-32-22)34-25-23-17(29-12-31-25)5-7-19(37-3)24(23)39-20-10-35(2)11-26(20,27)28/h2*4-9,12-14,20H,10-11H2,1-3H3,(H,29,31,34)/t2*20-/m10/s1
InChIKeyMBLVCMQACAISST-ZCLATKBISA-N
XLogP8.50
TPSA223.64 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.05
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine with MolForge

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Related Compounds

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5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240642
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-(3-methyl-4-pyrazolo[1,5-a]pyridin-6-yloxyphenyl)quinazolin-4-amine
CID 146240650
5-[(4S)-1-ethyl-3,3-difluoropiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240651
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-7-(oxolan-3-yloxy)quinazolin-4-amine
CID 146240741
5-(4,4-difluoro-1-methylpiperidin-3-yl)oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240742
5-[[(1S,5R)-8-(2,2-difluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146240745
Her2-IN-7
CID 146241231
5-[[(2R)-4,4-difluoro-1-methylpiperidin-2-yl]methoxy]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241248
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-7-fluoro-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146241386
5-[(2S,4S)-5,5-difluoro-1,2-dimethylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 146243560

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The IUPAC name of 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 163764980) is 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CN(C)CC1(F)F.COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@H]1CN(C)CC1(F)F.
What is the InChIKey of 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is MBLVCMQACAISST-ZCLATKBISA-N. The full InChI is InChI=1S/2C26H24F2N8O3/c2*1-15-8-16(4-6-18(15)38-22-9-21-30-13-33-36(21)14-32-22)34-25-23-17(29-12-31-25)5-7-19(37-3)24(23)39-20-10-35(2)11-26(20,27)28/h2*4-9,12-14,20H,10-11H2,1-3H3,(H,29,31,34)/t2*20-/m10/s1.
What are the key properties of 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine has a molecular weight of 1069.05 g/mol, XLogP of 8.50, 14 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine;5-[(3S)-4,4-difluoro-1-methylpyrrolidin-3-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 163764980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).