4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H19F3N6O — CID 171597492

IUPAC4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2cccc3c2cnn3CC2COC2)nc1NC1CC1
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)14-7-23-18(27-17(14)25-12-4-5-12)26-15-2-1-3-16-13(15)6-24-28(16)8-11-9-29-10-11/h1-3,6-7,11-12H,4-5,8-10H2,(H2,23,25,26,27)
InChIKeyMMVWERYXDPKNIA-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.81
Rot. Bonds6

About 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 171597492) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID171597492
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cnc(Nc2cccc3c2cnn3CC2COC2)nc1NC1CC1
InChIInChI=1S/C19H19F3N6O/c20-19(21,22)14-7-23-18(27-17(14)25-12-4-5-12)26-15-2-1-3-16-13(15)6-24-28(16)8-11-9-29-10-11/h1-3,6-7,11-12H,4-5,8-10H2,(H2,23,25,26,27)
InChIKeyMMVWERYXDPKNIA-UHFFFAOYSA-N
XLogP3.81
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 171597492) is 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is FC(F)(F)c1cnc(Nc2cccc3c2cnn3CC2COC2)nc1NC1CC1.
What is the InChIKey of 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is MMVWERYXDPKNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c20-19(21,22)14-7-23-18(27-17(14)25-12-4-5-12)26-15-2-1-3-16-13(15)6-24-28(16)8-11-9-29-10-11/h1-3,6-7,11-12H,4-5,8-10H2,(H2,23,25,26,27).
What are the key properties of 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 404.40 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-[1-(oxetan-3-ylmethyl)indazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 171597492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).