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

C26H24F2N8O3 — CID 146448755

IUPAC5-[(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
InChIInChI=1S/C26H24F2N8O3/c1-15-8-16(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/h4-9,12-14,20H,10-11H2,1-3H3,(H,29,31,34)/t20-/m0/s1
InChIKeyFJFKNVGKZVPRMF-FQEVSTJZSA-N
MW534.53 g/mol
LogP4.25
Rot. Bonds7

About 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-[(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 146448755) has the molecular formula C26H24F2N8O3 and a molecular weight of 534.53 g/mol. Its IUPAC name is 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-[(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 CID146448755
Molecular FormulaC26H24F2N8O3
Molecular Weight534.53 g/mol
Exact Mass534.19
IUPAC Name5-[(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
InChIInChI=1S/C26H24F2N8O3/c1-15-8-16(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/h4-9,12-14,20H,10-11H2,1-3H3,(H,29,31,34)/t20-/m0/s1
InChIKeyFJFKNVGKZVPRMF-FQEVSTJZSA-N
XLogP4.25
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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-[(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 146448755) is 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-[(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-[(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.
What is the InChIKey of 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 FJFKNVGKZVPRMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24F2N8O3/c1-15-8-16(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/h4-9,12-14,20H,10-11H2,1-3H3,(H,29,31,34)/t20-/m0/s1.
What are the key properties of 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-[(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 534.53 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 146448755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).