5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

C30H30F2N8O4 — CID 146448703

IUPAC5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(O[C@H]4CCOC4)c(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C30H30F2N8O4/c1-18-11-19(3-5-22(18)43-26-12-25-34-16-37-40(25)17-36-26)38-29-27-21(33-15-35-29)4-6-23(42-20-8-10-41-13-20)28(27)44-24-7-9-39(2)14-30(24,31)32/h3-6,11-12,15-17,20,24H,7-10,13-14H2,1-2H3,(H,33,35,38)/t20-,24-/m0/s1
InChIKeySEKCYDQOHRZQLQ-RDPSFJRHSA-N
MW604.62 g/mol
LogP4.80
Rot. Bonds8

About 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (PubChem CID 146448703) has the molecular formula C30H30F2N8O4 and a molecular weight of 604.62 g/mol. Its IUPAC name is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound Name5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
PubChem CID146448703
Molecular FormulaC30H30F2N8O4
Molecular Weight604.62 g/mol
Exact Mass604.24
IUPAC Name5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(O[C@H]4CCOC4)c(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1
InChIInChI=1S/C30H30F2N8O4/c1-18-11-19(3-5-22(18)43-26-12-25-34-16-37-40(25)17-36-26)38-29-27-21(33-15-35-29)4-6-23(42-20-8-10-41-13-20)28(27)44-24-7-9-39(2)14-30(24,31)32/h3-6,11-12,15-17,20,24H,7-10,13-14H2,1-2H3,(H,33,35,38)/t20-,24-/m0/s1
InChIKeySEKCYDQOHRZQLQ-RDPSFJRHSA-N
XLogP4.80
TPSA121.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The IUPAC name of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (CID 146448703) is 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.
What is the SMILES notation for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The canonical SMILES for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(O[C@H]4CCOC4)c(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1cc2ncnn2cn1.
What is the InChIKey of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The InChIKey is SEKCYDQOHRZQLQ-RDPSFJRHSA-N. The full InChI is InChI=1S/C30H30F2N8O4/c1-18-11-19(3-5-22(18)43-26-12-25-34-16-37-40(25)17-36-26)38-29-27-21(33-15-35-29)4-6-23(42-20-8-10-41-13-20)28(27)44-24-7-9-39(2)14-30(24,31)32/h3-6,11-12,15-17,20,24H,7-10,13-14H2,1-2H3,(H,33,35,38)/t20-,24-/m0/s1.
What are the key properties of 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine has a molecular weight of 604.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-3,3-difluoro-1-methylpiperidin-4-yl]oxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 146448703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).