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

C29H30F2N8O3 — CID 146448640

IUPAC5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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]1CCN(C(C)C)CC1(F)F
InChIInChI=1S/C29H30F2N8O3/c1-17(2)38-10-9-23(29(30,31)13-38)42-27-22(40-4)8-6-20-26(27)28(34-14-32-20)37-19-5-7-21(18(3)11-19)41-25-12-24-33-15-36-39(24)16-35-25/h5-8,11-12,14-17,23H,9-10,13H2,1-4H3,(H,32,34,37)/t23-/m1/s1
InChIKeyMIRPQBODPPJQIV-HSZRJFAPSA-N
MW576.61 g/mol
LogP5.42
Rot. Bonds8

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

5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (PubChem CID 146448640) has the molecular formula C29H30F2N8O3 and a molecular weight of 576.61 g/mol. Its IUPAC name is 5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine
PubChem CID146448640
Molecular FormulaC29H30F2N8O3
Molecular Weight576.61 g/mol
Exact Mass576.24
IUPAC Name5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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]1CCN(C(C)C)CC1(F)F
InChIInChI=1S/C29H30F2N8O3/c1-17(2)38-10-9-23(29(30,31)13-38)42-27-22(40-4)8-6-20-26(27)28(34-14-32-20)37-19-5-7-21(18(3)11-19)41-25-12-24-33-15-36-39(24)16-35-25/h5-8,11-12,14-17,23H,9-10,13H2,1-4H3,(H,32,34,37)/t23-/m1/s1
InChIKeyMIRPQBODPPJQIV-HSZRJFAPSA-N
XLogP5.42
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine (CID 146448640) is 5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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]1CCN(C(C)C)CC1(F)F.
What is the InChIKey of 5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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 MIRPQBODPPJQIV-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H30F2N8O3/c1-17(2)38-10-9-23(29(30,31)13-38)42-27-22(40-4)8-6-20-26(27)28(34-14-32-20)37-19-5-7-21(18(3)11-19)41-25-12-24-33-15-36-39(24)16-35-25/h5-8,11-12,14-17,23H,9-10,13H2,1-4H3,(H,32,34,37)/t23-/m1/s1.
What are the key properties of 5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]oxy-6-methoxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]quinazolin-4-amine?
5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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 576.61 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-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 146448640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).