2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C78H84ClF2N15O10 — CID 158609878

IUPAC2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C26H28ClN5O3.C26H28FN5O4.C26H28FN5O3/c1-31(2)24-21(16-23(33)34)25(32-13-3-4-14-32)30-22(29-24)15-17-5-11-20(12-6-17)28-26(35)18-7-9-19(27)10-8-18;1-31(2)24-21(16-23(33)34)25(32-11-13-36-14-12-32)30-22(29-24)15-17-3-9-20(10-4-17)28-26(35)18-5-7-19(27)8-6-18;1-31(2)24-21(16-23(33)34)25(32-13-3-4-14-32)30-22(29-24)15-17-5-11-20(12-6-17)28-26(35)18-7-9-19(27)10-8-18/h5-12H,3-4,13-16H2,1-2H3,(H,28,35)(H,33,34);3-10H,11-16H2,1-2H3,(H,28,35)(H,33,34);5-12H,3-4,13-16H2,1-2H3,(H,28,35)(H,33,34)
InChIKeyHWRWOLJYALHISS-UHFFFAOYSA-N
MW1465.07 g/mol
LogP11.01
Rot. Bonds24

About 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 158609878) has the molecular formula C78H84ClF2N15O10 and a molecular weight of 1465.07 g/mol. Its IUPAC name is 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID158609878
Molecular FormulaC78H84ClF2N15O10
Molecular Weight1465.07 g/mol
Exact Mass1463.62
IUPAC Name2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O
InChIInChI=1S/C26H28ClN5O3.C26H28FN5O4.C26H28FN5O3/c1-31(2)24-21(16-23(33)34)25(32-13-3-4-14-32)30-22(29-24)15-17-5-11-20(12-6-17)28-26(35)18-7-9-19(27)10-8-18;1-31(2)24-21(16-23(33)34)25(32-11-13-36-14-12-32)30-22(29-24)15-17-3-9-20(10-4-17)28-26(35)18-5-7-19(27)8-6-18;1-31(2)24-21(16-23(33)34)25(32-13-3-4-14-32)30-22(29-24)15-17-5-11-20(12-6-17)28-26(35)18-7-9-19(27)10-8-18/h5-12H,3-4,13-16H2,1-2H3,(H,28,35)(H,33,34);3-10H,11-16H2,1-2H3,(H,28,35)(H,33,34);5-12H,3-4,13-16H2,1-2H3,(H,28,35)(H,33,34)
InChIKeyHWRWOLJYALHISS-UHFFFAOYSA-N
XLogP11.01
TPSA305.21 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001465.07
LogP ≤ 511.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 158609878) is 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(N2CCOCC2)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is HWRWOLJYALHISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3.C26H28FN5O4.C26H28FN5O3/c1-31(2)24-21(16-23(33)34)25(32-13-3-4-14-32)30-22(29-24)15-17-5-11-20(12-6-17)28-26(35)18-7-9-19(27)10-8-18;1-31(2)24-21(16-23(33)34)25(32-11-13-36-14-12-32)30-22(29-24)15-17-3-9-20(10-4-17)28-26(35)18-5-7-19(27)8-6-18;1-31(2)24-21(16-23(33)34)25(32-13-3-4-14-32)30-22(29-24)15-17-5-11-20(12-6-17)28-26(35)18-7-9-19(27)10-8-18/h5-12H,3-4,13-16H2,1-2H3,(H,28,35)(H,33,34);3-10H,11-16H2,1-2H3,(H,28,35)(H,33,34);5-12H,3-4,13-16H2,1-2H3,(H,28,35)(H,33,34).
What are the key properties of 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 1465.07 g/mol, XLogP of 11.01, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-morpholin-4-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 158609878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).