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

C27H33F2N7O — CID 139390224

IUPACN-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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(Nc4ccc(N5CCC(N(C)C)CC5)nc4)ncc3F)cc21
InChIInChI=1S/C27H33F2N7O/c1-17(2)36-11-12-37-26-21(28)13-18(14-23(26)36)25-22(29)16-31-27(33-25)32-19-5-6-24(30-15-19)35-9-7-20(8-10-35)34(3)4/h5-6,13-17,20H,7-12H2,1-4H3,(H,31,32,33)
InChIKeyYGZQAQIWZFMADC-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.70
Rot. Bonds6

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

N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139390224) has the molecular formula C27H33F2N7O and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139390224
Molecular FormulaC27H33F2N7O
Molecular Weight509.61 g/mol
Exact Mass509.27
IUPAC NameN-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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(Nc4ccc(N5CCC(N(C)C)CC5)nc4)ncc3F)cc21
InChIInChI=1S/C27H33F2N7O/c1-17(2)36-11-12-37-26-21(28)13-18(14-23(26)36)25-22(29)16-31-27(33-25)32-19-5-6-24(30-15-19)35-9-7-20(8-10-35)34(3)4/h5-6,13-17,20H,7-12H2,1-4H3,(H,31,32,33)
InChIKeyYGZQAQIWZFMADC-UHFFFAOYSA-N
XLogP4.70
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139390224) is N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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(Nc4ccc(N5CCC(N(C)C)CC5)nc4)ncc3F)cc21.
What is the InChIKey of N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is YGZQAQIWZFMADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O/c1-17(2)36-11-12-37-26-21(28)13-18(14-23(26)36)25-22(29)16-31-27(33-25)32-19-5-6-24(30-15-19)35-9-7-20(8-10-35)34(3)4/h5-6,13-17,20H,7-12H2,1-4H3,(H,31,32,33).
What are the key properties of N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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 509.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]-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 139390224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).