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

C30H35F2N5O — CID 139409941

IUPAC5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc21
InChIInChI=1S/C30H35F2N5O/c1-18(2)37-12-13-38-29-26(32)14-21(15-27(29)37)28-24(19-4-5-19)17-33-30(35-28)34-22-6-7-23(25(31)16-22)20-8-10-36(3)11-9-20/h6-7,14-20H,4-5,8-13H2,1-3H3,(H,33,34,35)
InChIKeyWYWYHZYEVZKSAC-UHFFFAOYSA-N
MW519.64 g/mol
LogP6.46
Rot. Bonds6

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

5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139409941) has the molecular formula C30H35F2N5O and a molecular weight of 519.64 g/mol. Its IUPAC name is 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139409941
Molecular FormulaC30H35F2N5O
Molecular Weight519.64 g/mol
Exact Mass519.28
IUPAC Name5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc21
InChIInChI=1S/C30H35F2N5O/c1-18(2)37-12-13-38-29-26(32)14-21(15-27(29)37)28-24(19-4-5-19)17-33-30(35-28)34-22-6-7-23(25(31)16-22)20-8-10-36(3)11-9-20/h6-7,14-20H,4-5,8-13H2,1-3H3,(H,33,34,35)
InChIKeyWYWYHZYEVZKSAC-UHFFFAOYSA-N
XLogP6.46
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The IUPAC name of 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139409941) is 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The canonical SMILES for 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-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(Nc4ccc(C5CCN(C)CC5)c(F)c4)ncc3C3CC3)cc21.
What is the InChIKey of 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is WYWYHZYEVZKSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O/c1-18(2)37-12-13-38-29-26(32)14-21(15-27(29)37)28-24(19-4-5-19)17-33-30(35-28)34-22-6-7-23(25(31)16-22)20-8-10-36(3)11-9-20/h6-7,14-20H,4-5,8-13H2,1-3H3,(H,33,34,35).
What are the key properties of 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine has a molecular weight of 519.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 139409941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).