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

C34H50F2N6O5S — CID 170308122

IUPAC7-[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
SMILESCCS(=O)(=O)OCCCCCCCN1C(=O)N(C2CCOCC2)Cc2c(NC(C)c3cccc(C(F)(F)C4CCNCC4)c3)ncnc21
InChIInChI=1S/C34H50F2N6O5S/c1-3-48(44,45)47-19-8-6-4-5-7-18-41-32-30(23-42(33(41)43)29-14-20-46-21-15-29)31(38-24-39-32)40-25(2)26-10-9-11-28(22-26)34(35,36)27-12-16-37-17-13-27/h9-11,22,24-25,27,29,37H,3-8,12-21,23H2,1-2H3,(H,38,39,40)
InChIKeyDWPYEHURRGVYRT-UHFFFAOYSA-N
MW692.87 g/mol
LogP5.98
Rot. Bonds16

About 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

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 (PubChem CID 170308122) has the molecular formula C34H50F2N6O5S and a molecular weight of 692.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID170308122
Molecular FormulaC34H50F2N6O5S
Molecular Weight692.87 g/mol
Exact Mass692.35
IUPAC Name7-[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
SMILESCCS(=O)(=O)OCCCCCCCN1C(=O)N(C2CCOCC2)Cc2c(NC(C)c3cccc(C(F)(F)C4CCNCC4)c3)ncnc21
InChIInChI=1S/C34H50F2N6O5S/c1-3-48(44,45)47-19-8-6-4-5-7-18-41-32-30(23-42(33(41)43)29-14-20-46-21-15-29)31(38-24-39-32)40-25(2)26-10-9-11-28(22-26)34(35,36)27-12-16-37-17-13-27/h9-11,22,24-25,27,29,37H,3-8,12-21,23H2,1-2H3,(H,38,39,40)
InChIKeyDWPYEHURRGVYRT-UHFFFAOYSA-N
XLogP5.98
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.87
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCS(=O)(=O)OCCCCCCCN1C(=O)N(C2CCOCC2)Cc2c(NC(C)c3cccc(C(F)(F)C4CCNCC4)c3)ncnc21.
What is the InChIKey of 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?
The InChIKey is DWPYEHURRGVYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F2N6O5S/c1-3-48(44,45)47-19-8-6-4-5-7-18-41-32-30(23-42(33(41)43)29-14-20-46-21-15-29)31(38-24-39-32)40-25(2)26-10-9-11-28(22-26)34(35,36)27-12-16-37-17-13-27/h9-11,22,24-25,27,29,37H,3-8,12-21,23H2,1-2H3,(H,38,39,40).
What are the key properties of 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?
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 has a molecular weight of 692.87 g/mol, XLogP of 5.98, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170308122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).