2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

C17H25F2N7 — CID 171778628

IUPAC2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCC(C)N1CC[C@@H](n2cc(Nc3ncc(F)c(NC)n3)cn2)[C@H](F)C1
InChIInChI=1S/C17H25F2N7/c1-4-11(2)25-6-5-15(14(19)10-25)26-9-12(7-22-26)23-17-21-8-13(18)16(20-3)24-17/h7-9,11,14-15H,4-6,10H2,1-3H3,(H2,20,21,23,24)/t11?,14-,15-/m1/s1
InChIKeyJTNOTNSLLZRTKC-PJYWTSEFSA-N
MW365.43 g/mol
LogP2.98
Rot. Bonds6

About 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine

2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (PubChem CID 171778628) has the molecular formula C17H25F2N7 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
PubChem CID171778628
Molecular FormulaC17H25F2N7
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
SMILESCCC(C)N1CC[C@@H](n2cc(Nc3ncc(F)c(NC)n3)cn2)[C@H](F)C1
InChIInChI=1S/C17H25F2N7/c1-4-11(2)25-6-5-15(14(19)10-25)26-9-12(7-22-26)23-17-21-8-13(18)16(20-3)24-17/h7-9,11,14-15H,4-6,10H2,1-3H3,(H2,20,21,23,24)/t11?,14-,15-/m1/s1
InChIKeyJTNOTNSLLZRTKC-PJYWTSEFSA-N
XLogP2.98
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-N-methyl-2-N-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093313
(1R,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155543349
US9663526, Example 64
CID 118878088
US9663526, Example 63
CID 118878145
US9932325, Example 92
CID 132244654
US9932325, Example 200
CID 132244676
US9932325, Example 202
CID 132244677
US9932325, Example 204
CID 132244678
US11214565, Example D-187
CID 140943573
US9663526, Example 80
CID 118878312
3-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propanenitrile
CID 172447464
2-[3-[5-Methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]acetonitrile
CID 172449031

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine (CID 171778628) is 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is CCC(C)N1CC[C@@H](n2cc(Nc3ncc(F)c(NC)n3)cn2)[C@H](F)C1.
What is the InChIKey of 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is JTNOTNSLLZRTKC-PJYWTSEFSA-N. The full InChI is InChI=1S/C17H25F2N7/c1-4-11(2)25-6-5-15(14(19)10-25)26-9-12(7-22-26)23-17-21-8-13(18)16(20-3)24-17/h7-9,11,14-15H,4-6,10H2,1-3H3,(H2,20,21,23,24)/t11?,14-,15-/m1/s1.
What are the key properties of 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine?
2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 365.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(3R,4R)-1-butan-2-yl-3-fluoropiperidin-4-yl]pyrazol-4-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 171778628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).