4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one

C29H35F2N7O3 — CID 59631107

IUPAC4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one
SMILESCCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O
InChIInChI=1S/C29H35F2N7O3/c1-3-35-4-5-38(18-25(35)39)28-19(2)27(26-22(31)14-20(30)15-23(26)34-28)33-24-16-21(36-6-10-40-11-7-36)17-32-29(24)37-8-12-41-13-9-37/h14-17H,3-13,18H2,1-2H3,(H,33,34)
InChIKeyIROADDLDMDVYAJ-UHFFFAOYSA-N
MW567.64 g/mol
LogP3.30
Rot. Bonds6

About 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one

4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one (PubChem CID 59631107) has the molecular formula C29H35F2N7O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one
PubChem CID59631107
Molecular FormulaC29H35F2N7O3
Molecular Weight567.64 g/mol
Exact Mass567.28
IUPAC Name4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one
SMILESCCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O
InChIInChI=1S/C29H35F2N7O3/c1-3-35-4-5-38(18-25(35)39)28-19(2)27(26-22(31)14-20(30)15-23(26)34-28)33-24-16-21(36-6-10-40-11-7-36)17-32-29(24)37-8-12-41-13-9-37/h14-17H,3-13,18H2,1-2H3,(H,33,34)
InChIKeyIROADDLDMDVYAJ-UHFFFAOYSA-N
XLogP3.30
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one?
The IUPAC name of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one (CID 59631107) is 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one.
What is the SMILES notation for 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one?
The canonical SMILES for 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one is CCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O.
What is the InChIKey of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one?
The InChIKey is IROADDLDMDVYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O3/c1-3-35-4-5-38(18-25(35)39)28-19(2)27(26-22(31)14-20(30)15-23(26)34-28)33-24-16-21(36-6-10-40-11-7-36)17-32-29(24)37-8-12-41-13-9-37/h14-17H,3-13,18H2,1-2H3,(H,33,34).
What are the key properties of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one?
4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one has a molecular weight of 567.64 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-ethylpiperazin-2-one is sourced from PubChem (CID 59631107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).