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

C30H35F5N6O2 — CID 139409772

IUPACN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-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(N5CCC(N(C)C)CC5)c(F)c4)ncc3F)cc(OC(F)(F)F)c2O1
InChIInChI=1S/C30H35F5N6O2/c1-17(2)41-16-18(3)42-28-25(41)12-19(13-26(28)43-30(33,34)35)27-23(32)15-36-29(38-27)37-20-6-7-24(22(31)14-20)40-10-8-21(9-11-40)39(4)5/h6-7,12-15,17-18,21H,8-11,16H2,1-5H3,(H,36,37,38)
InChIKeyRIHLEWCXQSWLMF-UHFFFAOYSA-N
MW606.64 g/mol
LogP6.59
Rot. Bonds7

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

N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (PubChem CID 139409772) has the molecular formula C30H35F5N6O2 and a molecular weight of 606.64 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine
PubChem CID139409772
Molecular FormulaC30H35F5N6O2
Molecular Weight606.64 g/mol
Exact Mass606.27
IUPAC NameN-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-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(N5CCC(N(C)C)CC5)c(F)c4)ncc3F)cc(OC(F)(F)F)c2O1
InChIInChI=1S/C30H35F5N6O2/c1-17(2)41-16-18(3)42-28-25(41)12-19(13-26(28)43-30(33,34)35)27-23(32)15-36-29(38-27)37-20-6-7-24(22(31)14-20)40-10-8-21(9-11-40)39(4)5/h6-7,12-15,17-18,21H,8-11,16H2,1-5H3,(H,36,37,38)
InChIKeyRIHLEWCXQSWLMF-UHFFFAOYSA-N
XLogP6.59
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
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 N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine (CID 139409772) is N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-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 N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-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(N5CCC(N(C)C)CC5)c(F)c4)ncc3F)cc(OC(F)(F)F)c2O1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
The InChIKey is RIHLEWCXQSWLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F5N6O2/c1-17(2)41-16-18(3)42-28-25(41)12-19(13-26(28)43-30(33,34)35)27-23(32)15-36-29(38-27)37-20-6-7-24(22(31)14-20)40-10-8-21(9-11-40)39(4)5/h6-7,12-15,17-18,21H,8-11,16H2,1-5H3,(H,36,37,38).
What are the key properties of N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-4-[2-methyl-4-propan-2-yl-8-(trifluoromethoxy)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-amine?
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-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 606.64 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoro-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 139409772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).