2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine

C18H23ClF5N7O — CID 145419842

IUPAC2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine
SMILESCNc1nc(Nc2cnn(C)c2Cl)ncc1C(F)(F)F.FC1(F)CCN(C2COC2)CC1
InChIInChI=1S/C10H10ClF3N6.C8H13F2NO/c1-15-8-5(10(12,13)14)3-16-9(19-8)18-6-4-17-20(2)7(6)11;9-8(10)1-3-11(4-2-8)7-5-12-6-7/h3-4H,1-2H3,(H2,15,16,18,19);7H,1-6H2
InChIKeyOGQGQFAMCKZCAE-UHFFFAOYSA-N
MW483.87 g/mol
LogP3.78
Rot. Bonds4

About 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine

2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine (PubChem CID 145419842) has the molecular formula C18H23ClF5N7O and a molecular weight of 483.87 g/mol. Its IUPAC name is 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine
PubChem CID145419842
Molecular FormulaC18H23ClF5N7O
Molecular Weight483.87 g/mol
Exact Mass483.16
IUPAC Name2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine
SMILESCNc1nc(Nc2cnn(C)c2Cl)ncc1C(F)(F)F.FC1(F)CCN(C2COC2)CC1
InChIInChI=1S/C10H10ClF3N6.C8H13F2NO/c1-15-8-5(10(12,13)14)3-16-9(19-8)18-6-4-17-20(2)7(6)11;9-8(10)1-3-11(4-2-8)7-5-12-6-7/h3-4H,1-2H3,(H2,15,16,18,19);7H,1-6H2
InChIKeyOGQGQFAMCKZCAE-UHFFFAOYSA-N
XLogP3.78
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine with MolForge

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Related Compounds

Gne-9605
CID 76328936
4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093113
1-[5-Chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 69281457
2-N-[1-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 76328935
US9932325, Example 13
CID 132244608
US9932325, Example 28
CID 132244618
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678
3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 138710707
N2-(5-chloro-1-(3-fluoro-1-(oxetan-3-yl)piperidin-4-yl)-1H-pyrazol-4-yl)-N4-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281791
US11214565, Example D-11
CID 135374404
US11214565, Example D-12
CID 135374621

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine?
The IUPAC name of 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine (CID 145419842) is 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine?
The canonical SMILES for 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine is CNc1nc(Nc2cnn(C)c2Cl)ncc1C(F)(F)F.FC1(F)CCN(C2COC2)CC1.
What is the InChIKey of 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine?
The InChIKey is OGQGQFAMCKZCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N6.C8H13F2NO/c1-15-8-5(10(12,13)14)3-16-9(19-8)18-6-4-17-20(2)7(6)11;9-8(10)1-3-11(4-2-8)7-5-12-6-7/h3-4H,1-2H3,(H2,15,16,18,19);7H,1-6H2.
What are the key properties of 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine?
2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine has a molecular weight of 483.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-1-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4,4-difluoro-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 145419842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).