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

C23H29FN6O — CID 155538079

IUPAC[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESCc1cnc(Nc2ccc(N3CCC(CO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H29FN6O/c1-15(2)30-13-18(12-26-30)22-16(3)11-25-23(28-22)27-19-4-5-21(20(24)10-19)29-8-6-17(14-31)7-9-29/h4-5,10-13,15,17,31H,6-9,14H2,1-3H3,(H,25,27,28)
InChIKeyFGEDOSMVANTPBG-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.32
Rot. Bonds6

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

[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol (PubChem CID 155538079) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol
PubChem CID155538079
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol
SMILESCc1cnc(Nc2ccc(N3CCC(CO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIInChI=1S/C23H29FN6O/c1-15(2)30-13-18(12-26-30)22-16(3)11-25-23(28-22)27-19-4-5-21(20(24)10-19)29-8-6-17(14-31)7-9-29/h4-5,10-13,15,17,31H,6-9,14H2,1-3H3,(H,25,27,28)
InChIKeyFGEDOSMVANTPBG-UHFFFAOYSA-N
XLogP4.32
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol (CID 155538079) is [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol is Cc1cnc(Nc2ccc(N3CCC(CO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1.
What is the InChIKey of [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
The InChIKey is FGEDOSMVANTPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-15(2)30-13-18(12-26-30)22-16(3)11-25-23(28-22)27-19-4-5-21(20(24)10-19)29-8-6-17(14-31)7-9-29/h4-5,10-13,15,17,31H,6-9,14H2,1-3H3,(H,25,27,28).
What are the key properties of [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol?
[1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol has a molecular weight of 424.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 155538079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).