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

C53H62ClF4N11O2 — CID 159384528

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

N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride (PubChem CID 159384528) has the molecular formula C53H62ClF4N11O2 and a molecular weight of 996.60 g/mol. Its IUPAC name is N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride
• PubChem CID: 159384528
• Molecular Formula: C53H62ClF4N11O2
• Molecular Weight: 996.60 g/mol
• Exact Mass: 995.47
• IUPAC Name: N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride
• SMILES: CC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.Cl
• InChI: InChI=1S/C27H32F2N6O.C26H29F2N5O.ClH/c1-4-34-9-7-18(8-10-34)19-5-6-24(30-15-19)32-27-31-16-22(29)25(33-27)20-13-21(28)26-23(14-20)35(17(2)3)11-12-36-26;1-16(2)33-9-10-34-26-21(27)11-19(12-23(26)33)20-13-25(31-15-22(20)28)32-24-4-3-18(14-30-24)17-5-7-29-8-6-17;/h5-6,13-18H,4,7-12H2,1-3H3,(H,30,31,32,33);3-4,11-17,29H,5-10H2,1-2H3,(H,30,31,32);1H
• InChIKey: INAXOBHLRJMHEE-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 128.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.60
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride?

The IUPAC name of N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride (CID 159384528) is N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride.

What is the SMILES notation for N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride?

The canonical SMILES for N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride is CC(C)N1CCOc2c(F)cc(-c3cc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21.CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.Cl.

What is the InChIKey of N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride?

The InChIKey is INAXOBHLRJMHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O.C26H29F2N5O.ClH/c1-4-34-9-7-18(8-10-34)19-5-6-24(30-15-19)32-27-31-16-22(29)25(33-27)20-13-21(28)26-23(14-20)35(17(2)3)11-12-36-26;1-16(2)33-9-10-34-26-21(27)11-19(12-23(26)33)20-13-25(31-15-22(20)28)32-24-4-3-18(14-30-24)17-5-7-29-8-6-17;/h5-6,13-18H,4,7-12H2,1-3H3,(H,30,31,32,33);3-4,11-17,29H,5-10H2,1-2H3,(H,30,31,32);1H.

What are the key properties of N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride?

N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride has a molecular weight of 996.60 g/mol, XLogP of 11.03, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride is sourced from PubChem (CID 159384528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).