5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine

C27H36FN7O — CID 166120468

IUPAC5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3C)nc2)CC1
InChIInChI=1S/C27H36FN7O/c1-5-33-8-10-34(11-9-33)18-20-6-7-25(29-16-20)31-27-30-17-24(32(27)4)21-14-22(28)26-23(15-21)35(19(2)3)12-13-36-26/h6-7,14-17,19H,5,8-13,18H2,1-4H3,(H,29,30,31)
InChIKeySJUFBSAEEHXPQT-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.11
Rot. Bonds7

About 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine

5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine (PubChem CID 166120468) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine
PubChem CID166120468
Molecular FormulaC27H36FN7O
Molecular Weight493.63 g/mol
Exact Mass493.30
IUPAC Name5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine
SMILESCCN1CCN(Cc2ccc(Nc3ncc(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3C)nc2)CC1
InChIInChI=1S/C27H36FN7O/c1-5-33-8-10-34(11-9-33)18-20-6-7-25(29-16-20)31-27-30-17-24(32(27)4)21-14-22(28)26-23(15-21)35(19(2)3)12-13-36-26/h6-7,14-17,19H,5,8-13,18H2,1-4H3,(H,29,30,31)
InChIKeySJUFBSAEEHXPQT-UHFFFAOYSA-N
XLogP4.11
TPSA61.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine?
The IUPAC name of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine (CID 166120468) is 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine.
What is the SMILES notation for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine?
The canonical SMILES for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(-c4cc(F)c5c(c4)N(C(C)C)CCO5)n3C)nc2)CC1.
What is the InChIKey of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine?
The InChIKey is SJUFBSAEEHXPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-5-33-8-10-34(11-9-33)18-20-6-7-25(29-16-20)31-27-30-17-24(32(27)4)21-14-22(28)26-23(15-21)35(19(2)3)12-13-36-26/h6-7,14-17,19H,5,8-13,18H2,1-4H3,(H,29,30,31).
What are the key properties of 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine?
5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine has a molecular weight of 493.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylpiperazin-1-yl)methyl]-N-[5-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-1-methylimidazol-2-yl]pyridin-2-amine is sourced from PubChem (CID 166120468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).