N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C23H24FN7O — CID 121357751

IUPACN-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCN(CC1(F)COC1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C23H24FN7O/c1-29(13-23(24)14-32-15-23)22-20(19-9-27-31(3)12-19)10-25-21(28-22)17-6-4-5-16(7-17)18-8-26-30(2)11-18/h4-12H,13-15H2,1-3H3
InChIKeyCVUYMCPYMRJEPD-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.12
Rot. Bonds6

About N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357751) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357751
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC NameN-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCN(CC1(F)COC1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C23H24FN7O/c1-29(13-23(24)14-32-15-23)22-20(19-9-27-31(3)12-19)10-25-21(28-22)17-6-4-5-16(7-17)18-8-26-30(2)11-18/h4-12H,13-15H2,1-3H3
InChIKeyCVUYMCPYMRJEPD-UHFFFAOYSA-N
XLogP3.12
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357751) is N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is CN(CC1(F)COC1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is CVUYMCPYMRJEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-29(13-23(24)14-32-15-23)22-20(19-9-27-31(3)12-19)10-25-21(28-22)17-6-4-5-16(7-17)18-8-26-30(2)11-18/h4-12H,13-15H2,1-3H3.
What are the key properties of N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 433.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorooxetan-3-yl)methyl]-N-methyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).