5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine

C24H29F2N7O — CID 139390030

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCN(C)CC5)c4)ncc3F)cc21
InChIInChI=1S/C24H29F2N7O/c1-15(2)32-8-9-34-23-19(25)10-16(11-21(23)32)22-20(26)13-27-24(30-22)29-17-12-28-33(14-17)18-4-6-31(3)7-5-18/h10-15,18H,4-9H2,1-3H3,(H,27,29,30)
InChIKeyJZIDYKXHTRKVEP-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.24
Rot. Bonds5

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 139390030) has the molecular formula C24H29F2N7O and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID139390030
Molecular FormulaC24H29F2N7O
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCN(C)CC5)c4)ncc3F)cc21
InChIInChI=1S/C24H29F2N7O/c1-15(2)32-8-9-34-23-19(25)10-16(11-21(23)32)22-20(26)13-27-24(30-22)29-17-12-28-33(14-17)18-4-6-31(3)7-5-18/h10-15,18H,4-9H2,1-3H3,(H,27,29,30)
InChIKeyJZIDYKXHTRKVEP-UHFFFAOYSA-N
XLogP4.24
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine (CID 139390030) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4cnn(C5CCN(C)CC5)c4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is JZIDYKXHTRKVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O/c1-15(2)32-8-9-34-23-19(25)10-16(11-21(23)32)22-20(26)13-27-24(30-22)29-17-12-28-33(14-17)18-4-6-31(3)7-5-18/h10-15,18H,4-9H2,1-3H3,(H,27,29,30).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 469.54 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 139390030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).