8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine

C21H19F2N7O — CID 73386978

IUPAC8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC(F)(F)C3)c2n1
InChIInChI=1S/C21H19F2N7O/c1-29-10-15(9-26-29)13-3-4-16(17(7-13)31-2)27-20-25-8-14-5-6-24-19(18(14)28-20)30-11-21(22,23)12-30/h3-10H,11-12H2,1-2H3,(H,25,27,28)
InChIKeyVDIOVLWWFRAUSV-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.63
Rot. Bonds5

About 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine

8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 73386978) has the molecular formula C21H19F2N7O and a molecular weight of 423.43 g/mol. Its IUPAC name is 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
PubChem CID73386978
Molecular FormulaC21H19F2N7O
Molecular Weight423.43 g/mol
Exact Mass423.16
IUPAC Name8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCOc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC(F)(F)C3)c2n1
InChIInChI=1S/C21H19F2N7O/c1-29-10-15(9-26-29)13-3-4-16(17(7-13)31-2)27-20-25-8-14-5-6-24-19(18(14)28-20)30-11-21(22,23)12-30/h3-10H,11-12H2,1-2H3,(H,25,27,28)
InChIKeyVDIOVLWWFRAUSV-UHFFFAOYSA-N
XLogP3.63
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine (CID 73386978) is 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine is COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC(F)(F)C3)c2n1.
What is the InChIKey of 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is VDIOVLWWFRAUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O/c1-29-10-15(9-26-29)13-3-4-16(17(7-13)31-2)27-20-25-8-14-5-6-24-19(18(14)28-20)30-11-21(22,23)12-30/h3-10H,11-12H2,1-2H3,(H,25,27,28).
What are the key properties of 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine?
8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 423.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-difluoroazetidin-1-yl)-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 73386978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).