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

C27H32F2N6O — CID 139390996

IUPACN-[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
SMILESCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C27H32F2N6O/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/h5-6,13-18H,4,7-12H2,1-3H3,(H,30,31,32,33)
InChIKeyCPJXTPZMRAOYPN-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.37
Rot. Bonds6

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

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 (PubChem CID 139390996) has the molecular formula C27H32F2N6O and a molecular weight of 494.59 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.

Molecular Properties

Compound NameN-[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
PubChem CID139390996
Molecular FormulaC27H32F2N6O
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC NameN-[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
SMILESCCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1
InChIInChI=1S/C27H32F2N6O/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/h5-6,13-18H,4,7-12H2,1-3H3,(H,30,31,32,33)
InChIKeyCPJXTPZMRAOYPN-UHFFFAOYSA-N
XLogP5.37
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

Inixaciclib
CID 139390026
2-[4-(2-Methyl-5-pyridin-4-yl-pyrimidin-4-yl)-phenoxymethyl]-quinoline
CID 11495114
4-Aminoquinazoline derivative, 6a
CID 50898518
SoRI 8897
CID 72509
5-Ethyl-6-[[2-methoxy-5-(trifluoromethyl)anilino]methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 462134
4-(2-Methoxy-5-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10133128
4-(2-Methoxy-5-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732426
N-(3-ethylphenyl)-4-(1-methylpiperidin-4-yl)oxy-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 49822155
N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118049905
8-(4-fluorophenyl)-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118049998
8-(3,5-difluorophenyl)-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050047
8-(2,4-difluorophenyl)-N-[1-(2-methoxy-4-pyridinyl)piperidin-4-yl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
CID 118050100

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?
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 (CID 139390996) 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.
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?
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 is CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3)nc2)CC1.
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?
The InChIKey is CPJXTPZMRAOYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O/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/h5-6,13-18H,4,7-12H2,1-3H3,(H,30,31,32,33).
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?
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 has a molecular weight of 494.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 139390996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).