(3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C24H31FN8O — CID 166547120

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1nnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C24H31FN8O/c1-14(2)21-16-11-20(27-12-17(16)22(31-30-21)33-10-6-15(33)3)28-19-5-8-26-23(29-19)32-9-7-18(34)24(4,25)13-32/h5,8,11-12,14-15,18,34H,6-7,9-10,13H2,1-4H3,(H,26,27,28,29)/t15-,18-,24+/m1/s1
InChIKeyIPDHOLSNSRKAHB-RGNVDHMSSA-N
MW466.57 g/mol
LogP3.58
Rot. Bonds5

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 166547120) has the molecular formula C24H31FN8O and a molecular weight of 466.57 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID166547120
Molecular FormulaC24H31FN8O
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1nnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C24H31FN8O/c1-14(2)21-16-11-20(27-12-17(16)22(31-30-21)33-10-6-15(33)3)28-19-5-8-26-23(29-19)32-9-7-18(34)24(4,25)13-32/h5,8,11-12,14-15,18,34H,6-7,9-10,13H2,1-4H3,(H,26,27,28,29)/t15-,18-,24+/m1/s1
InChIKeyIPDHOLSNSRKAHB-RGNVDHMSSA-N
XLogP3.58
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Related Compounds

(3S,4R)-3-fluoro-3-methyl-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 166546917
(3S,4R)-3-fluoro-1-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 166547041
1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-N,N-dimethylazetidine-3-carboxamide
CID 166547077
1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-N-methylazetidine-3-carboxamide
CID 166547139
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 168290223
4-methyl-N-[(1R)-1-(2-methyl-3-pyridinyl)ethyl]-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 156527573
1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidine-3-carbonitrile
CID 166546562
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 166546869
(3S,4R)-3-fluoro-3-methyl-1-[4-[(5-propan-2-yl-8-pyrrolidin-1-yl-2,7-naphthyridin-3-yl)amino]pyrimidin-2-yl]piperidin-4-ol
CID 166546919
(3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 166547014
(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2S)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
CID 166547027
(3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 166547276

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 166547120) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1nnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is IPDHOLSNSRKAHB-RGNVDHMSSA-N. The full InChI is InChI=1S/C24H31FN8O/c1-14(2)21-16-11-20(27-12-17(16)22(31-30-21)33-10-6-15(33)3)28-19-5-8-26-23(29-19)32-9-7-18(34)24(4,25)13-32/h5,8,11-12,14-15,18,34H,6-7,9-10,13H2,1-4H3,(H,26,27,28,29)/t15-,18-,24+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 466.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-3-methyl-1-[4-[[4-[(2R)-2-methylazetidin-1-yl]-1-propan-2-ylpyrido[3,4-d]pyridazin-7-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 166547120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).