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

C27H32F2N6O — CID 139389985

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C27H32F2N6O/c1-16(2)35-11-12-36-26-21(28)13-19(14-23(26)35)25-22(29)15-30-27(33-25)32-24-6-5-20(17(3)31-24)18-7-9-34(4)10-8-18/h5-6,13-16,18H,7-12H2,1-4H3,(H,30,31,32,33)
InChIKeyQYVFFDTUWBVBND-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.29
Rot. Bonds5

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

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 139389985) has the molecular formula C27H32F2N6O and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID139389985
Molecular FormulaC27H32F2N6O
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C27H32F2N6O/c1-16(2)35-11-12-36-26-21(28)13-19(14-23(26)35)25-22(29)15-30-27(33-25)32-24-6-5-20(17(3)31-24)18-7-9-34(4)10-8-18/h5-6,13-16,18H,7-12H2,1-4H3,(H,30,31,32,33)
InChIKeyQYVFFDTUWBVBND-UHFFFAOYSA-N
XLogP5.29
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.29
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-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]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-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (CID 139389985) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]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-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]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-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is Cc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1.
What is the InChIKey of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is QYVFFDTUWBVBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O/c1-16(2)35-11-12-36-26-21(28)13-19(14-23(26)35)25-22(29)15-30-27(33-25)32-24-6-5-20(17(3)31-24)18-7-9-34(4)10-8-18/h5-6,13-16,18H,7-12H2,1-4H3,(H,30,31,32,33).
What are the key properties of 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 494.59 g/mol, XLogP of 5.29, 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-[6-methyl-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 139389985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).