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

C25H34F2N6O — CID 139410030

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)C4)ncc3F)cc21
InChIInChI=1S/C25H34F2N6O/c1-16(2)33-10-11-34-24-20(26)12-17(13-22(24)33)23-21(27)14-28-25(30-23)29-18-4-9-32(15-18)19-5-7-31(3)8-6-19/h12-14,16,18-19H,4-11,15H2,1-3H3,(H,28,29,30)
InChIKeyHANXKNATJHJEDM-UHFFFAOYSA-N
MW472.58 g/mol
LogP3.61
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 139410030) has the molecular formula C25H34F2N6O and a molecular weight of 472.58 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID139410030
Molecular FormulaC25H34F2N6O
Molecular Weight472.58 g/mol
Exact Mass472.28
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)C4)ncc3F)cc21
InChIInChI=1S/C25H34F2N6O/c1-16(2)33-10-11-34-24-20(26)12-17(13-22(24)33)23-21(27)14-28-25(30-23)29-18-4-9-32(15-18)19-5-7-31(3)8-6-19/h12-14,16,18-19H,4-11,15H2,1-3H3,(H,28,29,30)
InChIKeyHANXKNATJHJEDM-UHFFFAOYSA-N
XLogP3.61
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 139410030) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(NC4CCN(C5CCN(C)CC5)C4)ncc3F)cc21.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is HANXKNATJHJEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6O/c1-16(2)33-10-11-34-24-20(26)12-17(13-22(24)33)23-21(27)14-28-25(30-23)29-18-4-9-32(15-18)19-5-7-31(3)8-6-19/h12-14,16,18-19H,4-11,15H2,1-3H3,(H,28,29,30).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 472.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 139410030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).