5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

C27H28FN9O2 — CID 146448638

IUPAC5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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)c2c1N1C[C@@H](F)[C@H](N(C)C)C1
InChIInChI=1S/C27H28FN9O2/c1-16-9-17(5-7-21(16)39-24-10-23-30-14-33-37(23)15-32-24)34-27-25-19(29-13-31-27)6-8-22(38-4)26(25)36-11-18(28)20(12-36)35(2)3/h5-10,13-15,18,20H,11-12H2,1-4H3,(H,29,31,34)/t18-,20-/m1/s1
InChIKeyUOQMXHXCLGTRJC-UYAOXDASSA-N
MW529.58 g/mol
LogP4.01
Rot. Bonds7

About 5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine

5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146448638) has the molecular formula C27H28FN9O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is 5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146448638
Molecular FormulaC27H28FN9O2
Molecular Weight529.58 g/mol
Exact Mass529.23
IUPAC Name5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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)c2c1N1C[C@@H](F)[C@H](N(C)C)C1
InChIInChI=1S/C27H28FN9O2/c1-16-9-17(5-7-21(16)39-24-10-23-30-14-33-37(23)15-32-24)34-27-25-19(29-13-31-27)6-8-22(38-4)26(25)36-11-18(28)20(12-36)35(2)3/h5-10,13-15,18,20H,11-12H2,1-4H3,(H,29,31,34)/t18-,20-/m1/s1
InChIKeyUOQMXHXCLGTRJC-UYAOXDASSA-N
XLogP4.01
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 146448638) is 5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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)c2c1N1C[C@@H](F)[C@H](N(C)C)C1.
What is the InChIKey of 5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
The InChIKey is UOQMXHXCLGTRJC-UYAOXDASSA-N. The full InChI is InChI=1S/C27H28FN9O2/c1-16-9-17(5-7-21(16)39-24-10-23-30-14-33-37(23)15-32-24)34-27-25-19(29-13-31-27)6-8-22(38-4)26(25)36-11-18(28)20(12-36)35(2)3/h5-10,13-15,18,20H,11-12H2,1-4H3,(H,29,31,34)/t18-,20-/m1/s1.
What are the key properties of 5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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 529.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-(dimethylamino)-4-fluoropyrrolidin-1-yl]-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 146448638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).