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

C29H35F2N7O3 — CID 67507645

IUPAC4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one
SMILESCc1c(CCN2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C29H35F2N7O3/c1-19-23(2-4-36-5-3-32-26(39)18-36)34-24-15-20(30)14-22(31)27(24)28(19)35-25-16-21(37-6-10-40-11-7-37)17-33-29(25)38-8-12-41-13-9-38/h14-17H,2-13,18H2,1H3,(H,32,39)(H,34,35)
InChIKeyHSCCMCNPUUQBQB-UHFFFAOYSA-N
MW567.64 g/mol
LogP2.61
Rot. Bonds7

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

4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one (PubChem CID 67507645) has the molecular formula C29H35F2N7O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one
PubChem CID67507645
Molecular FormulaC29H35F2N7O3
Molecular Weight567.64 g/mol
Exact Mass567.28
IUPAC Name4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one
SMILESCc1c(CCN2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C29H35F2N7O3/c1-19-23(2-4-36-5-3-32-26(39)18-36)34-24-15-20(30)14-22(31)27(24)28(19)35-25-16-21(37-6-10-40-11-7-37)17-33-29(25)38-8-12-41-13-9-38/h14-17H,2-13,18H2,1H3,(H,32,39)(H,34,35)
InChIKeyHSCCMCNPUUQBQB-UHFFFAOYSA-N
XLogP2.61
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one (CID 67507645) is 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one is Cc1c(CCN2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one?
The InChIKey is HSCCMCNPUUQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O3/c1-19-23(2-4-36-5-3-32-26(39)18-36)34-24-15-20(30)14-22(31)27(24)28(19)35-25-16-21(37-6-10-40-11-7-37)17-33-29(25)38-8-12-41-13-9-38/h14-17H,2-13,18H2,1H3,(H,32,39)(H,34,35).
What are the key properties of 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one?
4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one has a molecular weight of 567.64 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]ethyl]piperazin-2-one is sourced from PubChem (CID 67507645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).