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

C27H33F2N7O — CID 139390076

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C27H33F2N7O/c1-4-34-7-9-35(10-8-34)17-19-5-6-24(30-15-19)32-27-31-16-22(29)25(33-27)20-13-21(28)26-23(14-20)36(18(2)3)11-12-37-26/h5-6,13-16,18H,4,7-12,17H2,1-3H3,(H,30,31,32,33)
InChIKeyCJDWWOZYUHVICE-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.31
Rot. Bonds7

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

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (PubChem CID 139390076) has the molecular formula C27H33F2N7O and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-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-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
PubChem CID139390076
Molecular FormulaC27H33F2N7O
Molecular Weight509.61 g/mol
Exact Mass509.27
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C27H33F2N7O/c1-4-34-7-9-35(10-8-34)17-19-5-6-24(30-15-19)32-27-31-16-22(29)25(33-27)20-13-21(28)26-23(14-20)36(18(2)3)11-12-37-26/h5-6,13-16,18H,4,7-12,17H2,1-3H3,(H,30,31,32,33)
InChIKeyCJDWWOZYUHVICE-UHFFFAOYSA-N
XLogP4.31
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-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-[5-[(4-ethylpiperazin-1-yl)methyl]-2-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-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine (CID 139390076) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-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-[5-[(4-ethylpiperazin-1-yl)methyl]-2-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-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
The InChIKey is CJDWWOZYUHVICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O/c1-4-34-7-9-35(10-8-34)17-19-5-6-24(30-15-19)32-27-31-16-22(29)25(33-27)20-13-21(28)26-23(14-20)36(18(2)3)11-12-37-26/h5-6,13-16,18H,4,7-12,17H2,1-3H3,(H,30,31,32,33).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-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 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-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 139390076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).