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

C30H37F2N7O3 — CID 67507844

IUPAC4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one
SMILESCc1c(CCCN2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C30H37F2N7O3/c1-20-24(3-2-5-37-6-4-33-27(40)19-37)35-25-16-21(31)15-23(32)28(25)29(20)36-26-17-22(38-7-11-41-12-8-38)18-34-30(26)39-9-13-42-14-10-39/h15-18H,2-14,19H2,1H3,(H,33,40)(H,35,36)
InChIKeySZDUPJNHCSEOSY-UHFFFAOYSA-N
MW581.67 g/mol
LogP3.00
Rot. Bonds8

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

4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one (PubChem CID 67507844) has the molecular formula C30H37F2N7O3 and a molecular weight of 581.67 g/mol. Its IUPAC name is 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one
PubChem CID67507844
Molecular FormulaC30H37F2N7O3
Molecular Weight581.67 g/mol
Exact Mass581.29
IUPAC Name4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one
SMILESCc1c(CCCN2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C30H37F2N7O3/c1-20-24(3-2-5-37-6-4-33-27(40)19-37)35-25-16-21(31)15-23(32)28(25)29(20)36-26-17-22(38-7-11-41-12-8-38)18-34-30(26)39-9-13-42-14-10-39/h15-18H,2-14,19H2,1H3,(H,33,40)(H,35,36)
InChIKeySZDUPJNHCSEOSY-UHFFFAOYSA-N
XLogP3.00
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one?
The IUPAC name of 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one (CID 67507844) is 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one.
What is the SMILES notation for 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one?
The canonical SMILES for 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one is Cc1c(CCCN2CCNC(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one?
The InChIKey is SZDUPJNHCSEOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O3/c1-20-24(3-2-5-37-6-4-33-27(40)19-37)35-25-16-21(31)15-23(32)28(25)29(20)36-26-17-22(38-7-11-41-12-8-38)18-34-30(26)39-9-13-42-14-10-39/h15-18H,2-14,19H2,1H3,(H,33,40)(H,35,36).
What are the key properties of 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one?
4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one has a molecular weight of 581.67 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]propyl]piperazin-2-one is sourced from PubChem (CID 67507844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).