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

C27H32F2N6O2 — CID 139390144

IUPAC5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCOc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C27H32F2N6O2/c1-16(2)35-11-12-37-25-20(28)13-18(14-22(25)35)24-21(29)15-30-27(33-24)32-23-6-5-19(26(31-23)36-4)17-7-9-34(3)10-8-17/h5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33)
InChIKeyFPYTVDRQKLOFIJ-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.99
Rot. Bonds6

About 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-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-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 139390144) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 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-methoxy-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-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID139390144
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Name5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCOc1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1
InChIInChI=1S/C27H32F2N6O2/c1-16(2)35-11-12-37-25-20(28)13-18(14-22(25)35)24-21(29)15-30-27(33-24)32-23-6-5-19(26(31-23)36-4)17-7-9-34(3)10-8-17/h5-6,13-17H,7-12H2,1-4H3,(H,30,31,32,33)
InChIKeyFPYTVDRQKLOFIJ-UHFFFAOYSA-N
XLogP4.99
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methoxy-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-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (CID 139390144) is 5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[6-methoxy-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-methoxy-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-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is COc1nc(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-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is FPYTVDRQKLOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-16(2)35-11-12-37-25-20(28)13-18(14-22(25)35)24-21(29)15-30-27(33-24)32-23-6-5-19(26(31-23)36-4)17-7-9-34(3)10-8-17/h5-6,13-17H,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-methoxy-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-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 510.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 139390144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).