2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile

C32H37FN6O3 — CID 121262271

IUPAC2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C32H37FN6O3/c1-20-16-25(5-6-26(20)22-9-13-38(3)14-10-22)36-30-8-12-35-31(37-30)23-4-7-28(24(17-23)18-34)42-29-11-15-39(19-27(29)33)32(41)21(2)40/h4-8,12,16-17,21-22,27,29,40H,9-11,13-15,19H2,1-3H3,(H,35,36,37)/t21-,27+,29-/m0/s1
InChIKeyFMVKMCYBPCLAKI-PEXXQYNDSA-N
MW572.69 g/mol
LogP4.58
Rot. Bonds7

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262271) has the molecular formula C32H37FN6O3 and a molecular weight of 572.69 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
PubChem CID121262271
Molecular FormulaC32H37FN6O3
Molecular Weight572.69 g/mol
Exact Mass572.29
IUPAC Name2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C32H37FN6O3/c1-20-16-25(5-6-26(20)22-9-13-38(3)14-10-22)36-30-8-12-35-31(37-30)23-4-7-28(24(17-23)18-34)42-29-11-15-39(19-27(29)33)32(41)21(2)40/h4-8,12,16-17,21-22,27,29,40H,9-11,13-15,19H2,1-3H3,(H,35,36,37)/t21-,27+,29-/m0/s1
InChIKeyFMVKMCYBPCLAKI-PEXXQYNDSA-N
XLogP4.58
TPSA114.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile with MolForge

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Related Compounds

CID 118537425
CID 118537425
CID 118978910
CID 118978910
CID 118978946
CID 118978946
CID 118978952
CID 118978952
CID 118978988
CID 118978988
CID 118978989
CID 118978989
CID 118979009
CID 118979009
CID 118979013
CID 118979013
CID 118979018
CID 118979018
CID 118979024
CID 118979024
CID 118979033
CID 118979033
CID 118979052
CID 118979052

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile (CID 121262271) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile is Cc1cc(Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)[C@H](C)O)C[C@H]4F)c(C#N)c3)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
The InChIKey is FMVKMCYBPCLAKI-PEXXQYNDSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-20-16-25(5-6-26(20)22-9-13-38(3)14-10-22)36-30-8-12-35-31(37-30)23-4-7-28(24(17-23)18-34)42-29-11-15-39(19-27(29)33)32(41)21(2)40/h4-8,12,16-17,21-22,27,29,40H,9-11,13-15,19H2,1-3H3,(H,35,36,37)/t21-,27+,29-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile?
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile has a molecular weight of 572.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[3-methyl-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).