N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C30H30FN7O4 — CID 146295069

IUPACN-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CCN(C)CC6)cc45)c(F)c3)n2)ccn1
InChIInChI=1S/C30H30FN7O4/c1-37-11-7-20(8-12-37)41-27-16-22-25(17-26(27)39-2)33-18-34-30(22)35-24-5-4-21(15-23(24)31)42-28-9-13-38(36-28)19-6-10-32-29(14-19)40-3/h4-6,9-10,13-18,20H,7-8,11-12H2,1-3H3,(H,33,34,35)
InChIKeyPATWEPLDFIWASQ-UHFFFAOYSA-N
MW571.61 g/mol
LogP5.38
Rot. Bonds9

About N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 146295069) has the molecular formula C30H30FN7O4 and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID146295069
Molecular FormulaC30H30FN7O4
Molecular Weight571.61 g/mol
Exact Mass571.23
IUPAC NameN-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CCN(C)CC6)cc45)c(F)c3)n2)ccn1
InChIInChI=1S/C30H30FN7O4/c1-37-11-7-20(8-12-37)41-27-16-22-25(17-26(27)39-2)33-18-34-30(22)35-24-5-4-21(15-23(24)31)42-28-9-13-38(36-28)19-6-10-32-29(14-19)40-3/h4-6,9-10,13-18,20H,7-8,11-12H2,1-3H3,(H,33,34,35)
InChIKeyPATWEPLDFIWASQ-UHFFFAOYSA-N
XLogP5.38
TPSA108.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 146295069) is N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc(-n2ccc(Oc3ccc(Nc4ncnc5cc(OC)c(OC6CCN(C)CC6)cc45)c(F)c3)n2)ccn1.
What is the InChIKey of N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is PATWEPLDFIWASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O4/c1-37-11-7-20(8-12-37)41-27-16-22-25(17-26(27)39-2)33-18-34-30(22)35-24-5-4-21(15-23(24)31)42-28-9-13-38(36-28)19-6-10-32-29(14-19)40-3/h4-6,9-10,13-18,20H,7-8,11-12H2,1-3H3,(H,33,34,35).
What are the key properties of N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 571.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[1-(2-methoxy-4-pyridinyl)pyrazol-3-yl]oxyphenyl]-7-methoxy-6-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 146295069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).