(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C24H30FN7O — CID 166546956

IUPAC(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc12
InChIInChI=1S/C24H30FN7O/c1-14(2)17-11-28-23(32-9-5-15(32)3)18-12-27-22(10-16(17)18)29-21-4-7-26-24(30-21)31-8-6-20(33)19(25)13-31/h4,7,10-12,14-15,19-20,33H,5-6,8-9,13H2,1-3H3,(H,26,27,29,30)/t15-,19-,20+/m1/s1
InChIKeyBDQOBEHFRQEGKJ-YSGRDPCXSA-N
MW451.55 g/mol
LogP3.79
Rot. Bonds5

About (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 166546956) has the molecular formula C24H30FN7O and a molecular weight of 451.55 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID166546956
Molecular FormulaC24H30FN7O
Molecular Weight451.55 g/mol
Exact Mass451.25
IUPAC Name(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc12
InChIInChI=1S/C24H30FN7O/c1-14(2)17-11-28-23(32-9-5-15(32)3)18-12-27-22(10-16(17)18)29-21-4-7-26-24(30-21)31-8-6-20(33)19(25)13-31/h4,7,10-12,14-15,19-20,33H,5-6,8-9,13H2,1-3H3,(H,26,27,29,30)/t15-,19-,20+/m1/s1
InChIKeyBDQOBEHFRQEGKJ-YSGRDPCXSA-N
XLogP3.79
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 166546956) is (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc12.
What is the InChIKey of (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is BDQOBEHFRQEGKJ-YSGRDPCXSA-N. The full InChI is InChI=1S/C24H30FN7O/c1-14(2)17-11-28-23(32-9-5-15(32)3)18-12-27-22(10-16(17)18)29-21-4-7-26-24(30-21)31-8-6-20(33)19(25)13-31/h4,7,10-12,14-15,19-20,33H,5-6,8-9,13H2,1-3H3,(H,26,27,29,30)/t15-,19-,20+/m1/s1.
What are the key properties of (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 451.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 166546956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).