2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol

C24H32FN7O — CID 155544521

IUPAC2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol
SMILESCc1cnc(Nc2ccc(N3CCC(NCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C24H32FN7O/c1-16(2)32-15-18(14-28-32)23-17(3)13-27-24(30-23)29-20-4-5-22(21(25)12-20)31-9-6-19(7-10-31)26-8-11-33/h4-5,12-16,19,26,33H,6-11H2,1-3H3,(H,27,29,30)
InChIKeyOWWYTGJURVMYIY-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.66
Rot. Bonds8

About 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol

2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol (PubChem CID 155544521) has the molecular formula C24H32FN7O and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol
PubChem CID155544521
Molecular FormulaC24H32FN7O
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol
SMILESCc1cnc(Nc2ccc(N3CCC(NCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C24H32FN7O/c1-16(2)32-15-18(14-28-32)23-17(3)13-27-24(30-23)29-20-4-5-22(21(25)12-20)31-9-6-19(7-10-31)26-8-11-33/h4-5,12-16,19,26,33H,6-11H2,1-3H3,(H,27,29,30)
InChIKeyOWWYTGJURVMYIY-UHFFFAOYSA-N
XLogP3.66
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol (CID 155544521) is 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol is Cc1cnc(Nc2ccc(N3CCC(NCCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol?
The InChIKey is OWWYTGJURVMYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O/c1-16(2)32-15-18(14-28-32)23-17(3)13-27-24(30-23)29-20-4-5-22(21(25)12-20)31-9-6-19(7-10-31)26-8-11-33/h4-5,12-16,19,26,33H,6-11H2,1-3H3,(H,27,29,30).
What are the key properties of 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol?
2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol has a molecular weight of 453.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]ethanol is sourced from PubChem (CID 155544521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).