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

C30H37F2N7O3 — CID 59631495

IUPAC4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one
SMILESCCCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O
InChIInChI=1S/C30H37F2N7O3/c1-3-4-37-5-6-39(19-26(37)40)29-20(2)28(27-23(32)15-21(31)16-24(27)35-29)34-25-17-22(36-7-11-41-12-8-36)18-33-30(25)38-9-13-42-14-10-38/h15-18H,3-14,19H2,1-2H3,(H,34,35)
InChIKeyBVCUIHKCBSLNIV-UHFFFAOYSA-N
MW581.67 g/mol
LogP3.69
Rot. Bonds7

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

4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one (PubChem CID 59631495) 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-propylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one
PubChem CID59631495
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-propylpiperazin-2-one
SMILESCCCN1CCN(c2nc3cc(F)cc(F)c3c(Nc3cc(N4CCOCC4)cnc3N3CCOCC3)c2C)CC1=O
InChIInChI=1S/C30H37F2N7O3/c1-3-4-37-5-6-39(19-26(37)40)29-20(2)28(27-23(32)15-21(31)16-24(27)35-29)34-25-17-22(36-7-11-41-12-8-36)18-33-30(25)38-9-13-42-14-10-38/h15-18H,3-14,19H2,1-2H3,(H,34,35)
InChIKeyBVCUIHKCBSLNIV-UHFFFAOYSA-N
XLogP3.69
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
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-propylpiperazin-2-one?
The IUPAC name of 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one (CID 59631495) is 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-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-propylpiperazin-2-one?
The canonical SMILES for 4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one is CCCN1CCN(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-propylpiperazin-2-one?
The InChIKey is BVCUIHKCBSLNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O3/c1-3-4-37-5-6-39(19-26(37)40)29-20(2)28(27-23(32)15-21(31)16-24(27)35-29)34-25-17-22(36-7-11-41-12-8-36)18-33-30(25)38-9-13-42-14-10-38/h15-18H,3-14,19H2,1-2H3,(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-propylpiperazin-2-one?
4-[4-[(2,5-dimorpholin-4-yl-3-pyridinyl)amino]-5,7-difluoro-3-methylquinolin-2-yl]-1-propylpiperazin-2-one has a molecular weight of 581.67 g/mol, XLogP of 3.69, 7 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-propylpiperazin-2-one is sourced from PubChem (CID 59631495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).