5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

C27H29F5N6O2 — CID 139410019

IUPAC5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
SMILESCC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc(OC(F)(F)F)c2O1
InChIInChI=1S/C27H29F5N6O2/c1-15(2)38-14-16(3)39-25-22(38)10-17(11-23(25)40-27(30,31)32)24-20(29)13-34-26(36-24)35-18-4-5-21(19(28)12-18)37-8-6-33-7-9-37/h4-5,10-13,15-16,33H,6-9,14H2,1-3H3,(H,34,35,36)
InChIKeyLMDLBOQMJDTVJS-UHFFFAOYSA-N
MW564.56 g/mol
LogP5.47
Rot. Bonds6

About 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine

5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 139410019) has the molecular formula C27H29F5N6O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
PubChem CID139410019
Molecular FormulaC27H29F5N6O2
Molecular Weight564.56 g/mol
Exact Mass564.23
IUPAC Name5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
SMILESCC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc(OC(F)(F)F)c2O1
InChIInChI=1S/C27H29F5N6O2/c1-15(2)38-14-16(3)39-25-22(38)10-17(11-23(25)40-27(30,31)32)24-20(29)13-34-26(36-24)35-18-4-5-21(19(28)12-18)37-8-6-33-7-9-37/h4-5,10-13,15-16,33H,6-9,14H2,1-3H3,(H,34,35,36)
InChIKeyLMDLBOQMJDTVJS-UHFFFAOYSA-N
XLogP5.47
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
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 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 139410019) is 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is CC1CN(C(C)C)c2cc(-c3nc(Nc4ccc(N5CCNCC5)c(F)c4)ncc3F)cc(OC(F)(F)F)c2O1.
What is the InChIKey of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The InChIKey is LMDLBOQMJDTVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F5N6O2/c1-15(2)38-14-16(3)39-25-22(38)10-17(11-23(25)40-27(30,31)32)24-20(29)13-34-26(36-24)35-18-4-5-21(19(28)12-18)37-8-6-33-7-9-37/h4-5,10-13,15-16,33H,6-9,14H2,1-3H3,(H,34,35,36).
What are the key properties of 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine has a molecular weight of 564.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-fluoro-4-piperazin-1-ylphenyl)-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 139410019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).