4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C19H26F3N7O — CID 69093346

IUPAC4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn([C@H]3CCCN(C4COC4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H26F3N7O/c1-3-23-17-15(19(20,21)22)7-24-18(27-17)26-16-8-25-29(12(16)2)13-5-4-6-28(9-13)14-10-30-11-14/h7-8,13-14H,3-6,9-11H2,1-2H3,(H2,23,24,26,27)/t13-/m0/s1
InChIKeyQVTSJOICCKGHOC-ZDUSSCGKSA-N
MW425.46 g/mol
LogP3.21
Rot. Bonds6

About 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 69093346) has the molecular formula C19H26F3N7O and a molecular weight of 425.46 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID69093346
Molecular FormulaC19H26F3N7O
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn([C@H]3CCCN(C4COC4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H26F3N7O/c1-3-23-17-15(19(20,21)22)7-24-18(27-17)26-16-8-25-29(12(16)2)13-5-4-6-28(9-13)14-10-30-11-14/h7-8,13-14H,3-6,9-11H2,1-2H3,(H2,23,24,26,27)/t13-/m0/s1
InChIKeyQVTSJOICCKGHOC-ZDUSSCGKSA-N
XLogP3.21
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 69093346) is 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn([C@H]3CCCN(C4COC4)C3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QVTSJOICCKGHOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26F3N7O/c1-3-23-17-15(19(20,21)22)7-24-18(27-17)26-16-8-25-29(12(16)2)13-5-4-6-28(9-13)14-10-30-11-14/h7-8,13-14H,3-6,9-11H2,1-2H3,(H2,23,24,26,27)/t13-/m0/s1.
What are the key properties of 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 425.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[5-methyl-1-[(3S)-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69093346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).