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

C28H33F2N7O3 — CID 59631256

IUPAC4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one
SMILESCc1c(N2CCN(C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H33F2N7O3/c1-18-26(25-21(30)13-19(29)14-22(25)33-27(18)37-4-3-34(2)24(38)17-37)32-23-15-20(35-5-9-39-10-6-35)16-31-28(23)36-7-11-40-12-8-36/h13-16H,3-12,17H2,1-2H3,(H,32,33)
InChIKeyFWKQDDQRKRBERL-UHFFFAOYSA-N
MW553.61 g/mol
LogP2.91
Rot. Bonds5

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

4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one (PubChem CID 59631256) has the molecular formula C28H33F2N7O3 and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one
PubChem CID59631256
Molecular FormulaC28H33F2N7O3
Molecular Weight553.61 g/mol
Exact Mass553.26
IUPAC Name4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one
SMILESCc1c(N2CCN(C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C28H33F2N7O3/c1-18-26(25-21(30)13-19(29)14-22(25)33-27(18)37-4-3-34(2)24(38)17-37)32-23-15-20(35-5-9-39-10-6-35)16-31-28(23)36-7-11-40-12-8-36/h13-16H,3-12,17H2,1-2H3,(H,32,33)
InChIKeyFWKQDDQRKRBERL-UHFFFAOYSA-N
XLogP2.91
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 52.91
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-methylpiperazin-2-one?
The IUPAC name of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one (CID 59631256) is 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-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-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one is Cc1c(N2CCN(C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one?
The InChIKey is FWKQDDQRKRBERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O3/c1-18-26(25-21(30)13-19(29)14-22(25)33-27(18)37-4-3-34(2)24(38)17-37)32-23-15-20(35-5-9-39-10-6-35)16-31-28(23)36-7-11-40-12-8-36/h13-16H,3-12,17H2,1-2H3,(H,32,33).
What are the key properties of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one?
4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-methylpiperazin-2-one has a molecular weight of 553.61 g/mol, XLogP of 2.91, 5 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-methylpiperazin-2-one is sourced from PubChem (CID 59631256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).