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

C22H25FN6O3 — CID 166549947

IUPAC6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid
SMILESCC(C)c1cnc(C(=O)O)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C22H25FN6O3/c1-12(2)14-9-26-19(20(31)32)15-10-25-18(8-13(14)15)27-17-4-6-24-21(28-17)29-7-5-16(30)22(3,23)11-29/h4,6,8-10,12,16,30H,5,7,11H2,1-3H3,(H,31,32)(H,24,25,27,28)/t16-,22+/m1/s1
InChIKeyDYOLVGNXHZJORD-ZHRRBRCNSA-N
MW440.48 g/mol
LogP3.28
Rot. Bonds5

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

6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid (PubChem CID 166549947) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid
PubChem CID166549947
Molecular FormulaC22H25FN6O3
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid
SMILESCC(C)c1cnc(C(=O)O)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C22H25FN6O3/c1-12(2)14-9-26-19(20(31)32)15-10-25-18(8-13(14)15)27-17-4-6-24-21(28-17)29-7-5-16(30)22(3,23)11-29/h4,6,8-10,12,16,30H,5,7,11H2,1-3H3,(H,31,32)(H,24,25,27,28)/t16-,22+/m1/s1
InChIKeyDYOLVGNXHZJORD-ZHRRBRCNSA-N
XLogP3.28
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid?
The IUPAC name of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid (CID 166549947) is 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid.
What is the SMILES notation for 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid?
The canonical SMILES for 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid is CC(C)c1cnc(C(=O)O)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid?
The InChIKey is DYOLVGNXHZJORD-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-12(2)14-9-26-19(20(31)32)15-10-25-18(8-13(14)15)27-17-4-6-24-21(28-17)29-7-5-16(30)22(3,23)11-29/h4,6,8-10,12,16,30H,5,7,11H2,1-3H3,(H,31,32)(H,24,25,27,28)/t16-,22+/m1/s1.
What are the key properties of 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid?
6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridine-1-carboxylic acid is sourced from PubChem (CID 166549947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).