6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate

C34H47F2N5O5S — CID 170309760

IUPAC6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCCCOc1nnc(NC(C)c2cccc(C(F)(F)C3CCNCC3)c2)c2ccc(N3CCOCC3)cc12
InChIInChI=1S/C34H47F2N5O5S/c1-3-47(42,43)46-20-7-5-4-6-19-45-33-31-24-29(41-17-21-44-22-18-41)11-12-30(31)32(39-40-33)38-25(2)26-9-8-10-28(23-26)34(35,36)27-13-15-37-16-14-27/h8-12,23-25,27,37H,3-7,13-22H2,1-2H3,(H,38,39)
InChIKeyHXWOGNQZQQGONM-UHFFFAOYSA-N
MW675.84 g/mol
LogP6.04
Rot. Bonds16

About 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate

6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate (PubChem CID 170309760) has the molecular formula C34H47F2N5O5S and a molecular weight of 675.84 g/mol. Its IUPAC name is 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate.

Molecular Properties

Compound Name6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate
PubChem CID170309760
Molecular FormulaC34H47F2N5O5S
Molecular Weight675.84 g/mol
Exact Mass675.33
IUPAC Name6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate
SMILESCCS(=O)(=O)OCCCCCCOc1nnc(NC(C)c2cccc(C(F)(F)C3CCNCC3)c2)c2ccc(N3CCOCC3)cc12
InChIInChI=1S/C34H47F2N5O5S/c1-3-47(42,43)46-20-7-5-4-6-19-45-33-31-24-29(41-17-21-44-22-18-41)11-12-30(31)32(39-40-33)38-25(2)26-9-8-10-28(23-26)34(35,36)27-13-15-37-16-14-27/h8-12,23-25,27,37H,3-7,13-22H2,1-2H3,(H,38,39)
InChIKeyHXWOGNQZQQGONM-UHFFFAOYSA-N
XLogP6.04
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

7-[5-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-3-(oxan-4-yl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]heptyl ethanesulfonate
CID 170308122
4-[difluoro-[3-[1-[[6-(7-hydroxyheptoxy)-4-methyl-7-morpholin-4-ylphthalazin-1-yl]amino]ethyl]phenyl]methyl]piperidine-1-carboxylic acid
CID 170309641
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-morpholin-4-yl-2H-phthalazin-1-one
CID 172782325
4-[[3-[1-[[6-bromo-8-[5-(1,3-dioxolan-2-yl)pentoxy]quinazolin-4-yl]amino]ethyl]phenyl]-difluoromethyl]piperidine-1-carboxylic acid
CID 170309775
1-[5-[[(1R)-1-[3-[cyclopropyloxy(difluoro)methyl]phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-4-methylpiperidin-4-ol
CID 170112069
(3S)-1-[5-[[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170111981
N-[(1R)-1-(3-fluoro-5-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
CID 158500530
tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate
CID 174192508
8-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyridazin-5-amine
CID 170112966
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)phenyl]ethyl]-3-[(3S)-3-methoxypiperidin-1-yl]-8-methylpyrido[2,3-d]pyridazin-5-amine
CID 170112361
[4-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]piperazin-1-yl]-(oxetan-3-yl)methanone
CID 170112748
(3R)-1-[8-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyridazin-3-yl]pyrrolidin-3-ol
CID 170112665

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate?
The IUPAC name of 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate (CID 170309760) is 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate.
What is the SMILES notation for 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate?
The canonical SMILES for 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate is CCS(=O)(=O)OCCCCCCOc1nnc(NC(C)c2cccc(C(F)(F)C3CCNCC3)c2)c2ccc(N3CCOCC3)cc12.
What is the InChIKey of 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate?
The InChIKey is HXWOGNQZQQGONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47F2N5O5S/c1-3-47(42,43)46-20-7-5-4-6-19-45-33-31-24-29(41-17-21-44-22-18-41)11-12-30(31)32(39-40-33)38-25(2)26-9-8-10-28(23-26)34(35,36)27-13-15-37-16-14-27/h8-12,23-25,27,37H,3-7,13-22H2,1-2H3,(H,38,39).
What are the key properties of 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate?
6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate has a molecular weight of 675.84 g/mol, XLogP of 6.04, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[3-[difluoro(piperidin-4-yl)methyl]phenyl]ethylamino]-7-morpholin-4-ylphthalazin-1-yl]oxyhexyl ethanesulfonate is sourced from PubChem (CID 170309760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).