N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine

C19H20F2N6O2 — CID 122605415

IUPACN-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cnn(C4CNC4)c3)nc2)c1F
InChIInChI=1S/C19H20F2N6O2/c1-11-3-16(28-2)18(21)15(17(11)20)10-29-14-7-23-19(24-8-14)26-12-4-25-27(9-12)13-5-22-6-13/h3-4,7-9,13,22H,5-6,10H2,1-2H3,(H,23,24,26)
InChIKeyNQZJTDNYZNKMEE-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.74
Rot. Bonds7

About N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine

N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine (PubChem CID 122605415) has the molecular formula C19H20F2N6O2 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
PubChem CID122605415
Molecular FormulaC19H20F2N6O2
Molecular Weight402.41 g/mol
Exact Mass402.16
IUPAC NameN-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine
SMILESCOc1cc(C)c(F)c(COc2cnc(Nc3cnn(C4CNC4)c3)nc2)c1F
InChIInChI=1S/C19H20F2N6O2/c1-11-3-16(28-2)18(21)15(17(11)20)10-29-14-7-23-19(24-8-14)26-12-4-25-27(9-12)13-5-22-6-13/h3-4,7-9,13,22H,5-6,10H2,1-2H3,(H,23,24,26)
InChIKeyNQZJTDNYZNKMEE-UHFFFAOYSA-N
XLogP2.74
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
The IUPAC name of N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine (CID 122605415) is N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine.
What is the SMILES notation for N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
The canonical SMILES for N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine is COc1cc(C)c(F)c(COc2cnc(Nc3cnn(C4CNC4)c3)nc2)c1F.
What is the InChIKey of N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
The InChIKey is NQZJTDNYZNKMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6O2/c1-11-3-16(28-2)18(21)15(17(11)20)10-29-14-7-23-19(24-8-14)26-12-4-25-27(9-12)13-5-22-6-13/h3-4,7-9,13,22H,5-6,10H2,1-2H3,(H,23,24,26).
What are the key properties of N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine?
N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine has a molecular weight of 402.41 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azetidin-3-yl)pyrazol-4-yl]-5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-amine is sourced from PubChem (CID 122605415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).