2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol

C33H42F3N5O2 — CID 139409961

IUPAC2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C33H42F3N5O2/c1-7-20(2)41-19-32(3,4)43-30-26(35)14-22(15-28(30)41)29-27(36)17-37-31(39-29)38-24-9-8-21(25(34)16-24)18-40-12-10-23(11-13-40)33(5,6)42/h8-9,14-17,20,23,42H,7,10-13,18-19H2,1-6H3,(H,37,38,39)
InChIKeyFNAYKCSKGXKTDT-UHFFFAOYSA-N
MW597.73 g/mol
LogP7.06
Rot. Bonds8

About 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 139409961) has the molecular formula C33H42F3N5O2 and a molecular weight of 597.73 g/mol. Its IUPAC name is 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
PubChem CID139409961
Molecular FormulaC33H42F3N5O2
Molecular Weight597.73 g/mol
Exact Mass597.33
IUPAC Name2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
SMILESCCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21
InChIInChI=1S/C33H42F3N5O2/c1-7-20(2)41-19-32(3,4)43-30-26(35)14-22(15-28(30)41)29-27(36)17-37-31(39-29)38-24-9-8-21(25(34)16-24)18-40-12-10-23(11-13-40)33(5,6)42/h8-9,14-17,20,23,42H,7,10-13,18-19H2,1-6H3,(H,37,38,39)
InChIKeyFNAYKCSKGXKTDT-UHFFFAOYSA-N
XLogP7.06
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-[[2-fluoro-4-[[5-fluoro-4-(8-fluoro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]phenyl]methyl]piperidin-4-yl]propan-2-ol
CID 161217108
1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide
CID 139409813
2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
CID 161495020
2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
CID 139409841
4-(8-chloro-2,2-dimethyl-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)-5-fluoro-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 139410390
2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 139410180
N-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139409922
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139409895
3-[4-[2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanenitrile
CID 139409793
2-[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenoxy]-N,N-dimethylethanamine
CID 159986913
3-[(dimethylamino)methyl]-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1H-indol-6-amine
CID 139409639
2-[[6-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-3-pyridinyl]methyl]thiazinane 1,1-dioxide
CID 161400670

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol (CID 139409961) is 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol is CCC(C)N1CC(C)(C)Oc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21.
What is the InChIKey of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?
The InChIKey is FNAYKCSKGXKTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N5O2/c1-7-20(2)41-19-32(3,4)43-30-26(35)14-22(15-28(30)41)29-27(36)17-37-31(39-29)38-24-9-8-21(25(34)16-24)18-40-12-10-23(11-13-40)33(5,6)42/h8-9,14-17,20,23,42H,7,10-13,18-19H2,1-6H3,(H,37,38,39).
What are the key properties of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?
2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 597.73 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 139409961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).