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

C26H33F2N7O — CID 139409722

IUPACN-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5CCC(N(C)C)CC5)n4)ncc3F)cc21
InChIInChI=1S/C26H33F2N7O/c1-16(2)34-11-12-36-25-20(27)13-17(14-22(25)34)24-21(28)15-29-26(31-24)30-23-9-10-35(32-23)19-7-5-18(6-8-19)33(3)4/h9-10,13-16,18-19H,5-8,11-12H2,1-4H3,(H,29,30,31,32)
InChIKeyRGIAKMXNQJXEGI-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.01
Rot. Bonds6

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

N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139409722) has the molecular formula C26H33F2N7O and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139409722
Molecular FormulaC26H33F2N7O
Molecular Weight497.59 g/mol
Exact Mass497.27
IUPAC NameN-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5CCC(N(C)C)CC5)n4)ncc3F)cc21
InChIInChI=1S/C26H33F2N7O/c1-16(2)34-11-12-36-25-20(27)13-17(14-22(25)34)24-21(28)15-29-26(31-24)30-23-9-10-35(32-23)19-7-5-18(6-8-19)33(3)4/h9-10,13-16,18-19H,5-8,11-12H2,1-4H3,(H,29,30,31,32)
InChIKeyRGIAKMXNQJXEGI-UHFFFAOYSA-N
XLogP5.01
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-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 N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139409722) is N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccn(C5CCC(N(C)C)CC5)n4)ncc3F)cc21.
What is the InChIKey of N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is RGIAKMXNQJXEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O/c1-16(2)34-11-12-36-25-20(27)13-17(14-22(25)34)24-21(28)15-29-26(31-24)30-23-9-10-35(32-23)19-7-5-18(6-8-19)33(3)4/h9-10,13-16,18-19H,5-8,11-12H2,1-4H3,(H,29,30,31,32).
What are the key properties of N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 497.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)cyclohexyl]pyrazol-3-yl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139409722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).