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

C30H37F2N7O3 — CID 59631477

IUPAC4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one
SMILESCc1c(N2CCN(C(C)C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C30H37F2N7O3/c1-19(2)39-5-4-38(18-26(39)40)29-20(3)28(27-23(32)14-21(31)15-24(27)35-29)34-25-16-22(36-6-10-41-11-7-36)17-33-30(25)37-8-12-42-13-9-37/h14-17,19H,4-13,18H2,1-3H3,(H,34,35)
InChIKeyGTFPIIGYBHLZDX-UHFFFAOYSA-N
MW581.67 g/mol
LogP3.69
Rot. Bonds6

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

4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one (PubChem CID 59631477) has the molecular formula C30H37F2N7O3 and a molecular weight of 581.67 g/mol. Its IUPAC name is 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one
PubChem CID59631477
Molecular FormulaC30H37F2N7O3
Molecular Weight581.67 g/mol
Exact Mass581.29
IUPAC Name4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one
SMILESCc1c(N2CCN(C(C)C)C(=O)C2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C30H37F2N7O3/c1-19(2)39-5-4-38(18-26(39)40)29-20(3)28(27-23(32)14-21(31)15-24(27)35-29)34-25-16-22(36-6-10-41-11-7-36)17-33-30(25)37-8-12-42-13-9-37/h14-17,19H,4-13,18H2,1-3H3,(H,34,35)
InChIKeyGTFPIIGYBHLZDX-UHFFFAOYSA-N
XLogP3.69
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.69
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-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one (CID 59631477) is 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-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-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one is Cc1c(N2CCN(C(C)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-propan-2-ylpiperazin-2-one?
The InChIKey is GTFPIIGYBHLZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O3/c1-19(2)39-5-4-38(18-26(39)40)29-20(3)28(27-23(32)14-21(31)15-24(27)35-29)34-25-16-22(36-6-10-41-11-7-36)17-33-30(25)37-8-12-42-13-9-37/h14-17,19H,4-13,18H2,1-3H3,(H,34,35).
What are the key properties of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one?
4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propan-2-ylpiperazin-2-one has a molecular weight of 581.67 g/mol, XLogP of 3.69, 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-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 59631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).