2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine

C17H23ClFN7O — CID 160797214

IUPAC2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C
InChIInChI=1S/C17H23ClFN7O/c1-10-5-21-17(24-16(10)20-2)23-13-6-22-26(15(13)18)14-3-4-25(7-12(14)19)11-8-27-9-11/h5-6,11-12,14H,3-4,7-9H2,1-2H3,(H2,20,21,23,24)/t12-,14?/m0/s1
InChIKeySCPCKXDLOPTBOC-NBFOIZRFSA-N
MW395.87 g/mol
LogP2.40
Rot. Bonds5

About 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine

2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine (PubChem CID 160797214) has the molecular formula C17H23ClFN7O and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine
PubChem CID160797214
Molecular FormulaC17H23ClFN7O
Molecular Weight395.87 g/mol
Exact Mass395.16
IUPAC Name2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C
InChIInChI=1S/C17H23ClFN7O/c1-10-5-21-17(24-16(10)20-2)23-13-6-22-26(15(13)18)14-3-4-25(7-12(14)19)11-8-27-9-11/h5-6,11-12,14H,3-4,7-9H2,1-2H3,(H2,20,21,23,24)/t12-,14?/m0/s1
InChIKeySCPCKXDLOPTBOC-NBFOIZRFSA-N
XLogP2.40
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

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
2-[[5-Chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]-4-(ethylamino)pyrimidine-5-carbonitrile
CID 72189956
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine (CID 160797214) is 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C.
What is the InChIKey of 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The InChIKey is SCPCKXDLOPTBOC-NBFOIZRFSA-N. The full InChI is InChI=1S/C17H23ClFN7O/c1-10-5-21-17(24-16(10)20-2)23-13-6-22-26(15(13)18)14-3-4-25(7-12(14)19)11-8-27-9-11/h5-6,11-12,14H,3-4,7-9H2,1-2H3,(H2,20,21,23,24)/t12-,14?/m0/s1.
What are the key properties of 2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine?
2-N-[5-chloro-1-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine has a molecular weight of 395.87 g/mol, XLogP of 2.40, 5 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-[(3S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-4-N,5-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 160797214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).