methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate

C23H27FN6O3 — CID 167270521

IUPACmethyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate
SMILESCOC(=O)c1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)ncc12
InChIInChI=1S/C23H27FN6O3/c1-13(2)15-10-27-20(21(32)33-4)16-11-26-19(9-14(15)16)28-18-5-7-25-22(29-18)30-8-6-17(31)23(3,24)12-30/h5,7,9-11,13,17,31H,6,8,12H2,1-4H3,(H,25,26,28,29)/t17-,23+/m1/s1
InChIKeySLNKJNZYUOVLON-HXOBKFHXSA-N
MW454.51 g/mol
LogP3.37
Rot. Bonds5

About methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate

methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate (PubChem CID 167270521) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate
PubChem CID167270521
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Namemethyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate
SMILESCOC(=O)c1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)ncc12
InChIInChI=1S/C23H27FN6O3/c1-13(2)15-10-27-20(21(32)33-4)16-11-26-19(9-14(15)16)28-18-5-7-25-22(29-18)30-8-6-17(31)23(3,24)12-30/h5,7,9-11,13,17,31H,6,8,12H2,1-4H3,(H,25,26,28,29)/t17-,23+/m1/s1
InChIKeySLNKJNZYUOVLON-HXOBKFHXSA-N
XLogP3.37
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate?
The IUPAC name of methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate (CID 167270521) is methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate?
The canonical SMILES for methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate is COC(=O)c1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)ncc12.
What is the InChIKey of methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate?
The InChIKey is SLNKJNZYUOVLON-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-13(2)15-10-27-20(21(32)33-4)16-11-26-19(9-14(15)16)28-18-5-7-25-22(29-18)30-8-6-17(31)23(3,24)12-30/h5,7,9-11,13,17,31H,6,8,12H2,1-4H3,(H,25,26,28,29)/t17-,23+/m1/s1.
What are the key properties of methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate?
methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylate is sourced from PubChem (CID 167270521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).