2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C90H93Cl2N15O9 — CID 159819671

IUPAC2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)nc(N2CCCC2)c1CC(=O)O
InChIInChI=1S/2C32H33N5O3.C26H27Cl2N5O3/c1-36(2)30-27(21-29(38)39)31(37-18-8-9-19-37)35-28(34-30)20-22-14-16-24(17-15-22)33-32(40)26-13-7-6-12-25(26)23-10-4-3-5-11-23;1-36(2)30-27(21-29(38)39)31(37-17-6-7-18-37)35-28(34-30)19-22-13-15-26(16-14-22)33-32(40)25-12-8-11-24(20-25)23-9-4-3-5-10-23;1-32(2)24-19(15-23(34)35)25(33-11-3-4-12-33)31-22(30-24)13-16-5-8-18(9-6-16)29-26(36)17-7-10-20(27)21(28)14-17/h3-7,10-17H,8-9,18-21H2,1-2H3,(H,33,40)(H,38,39);3-5,8-16,20H,6-7,17-19,21H2,1-2H3,(H,33,40)(H,38,39);5-10,14H,3-4,11-13,15H2,1-2H3,(H,29,36)(H,34,35)
InChIKeyNMBLZUXIYXVPNO-UHFFFAOYSA-N
MW1599.74 g/mol
LogP15.48
Rot. Bonds26

About 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 159819671) has the molecular formula C90H93Cl2N15O9 and a molecular weight of 1599.74 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID159819671
Molecular FormulaC90H93Cl2N15O9
Molecular Weight1599.74 g/mol
Exact Mass1597.67
IUPAC Name2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)nc(N2CCCC2)c1CC(=O)O
InChIInChI=1S/2C32H33N5O3.C26H27Cl2N5O3/c1-36(2)30-27(21-29(38)39)31(37-18-8-9-19-37)35-28(34-30)20-22-14-16-24(17-15-22)33-32(40)26-13-7-6-12-25(26)23-10-4-3-5-11-23;1-36(2)30-27(21-29(38)39)31(37-17-6-7-18-37)35-28(34-30)19-22-13-15-26(16-14-22)33-32(40)25-12-8-11-24(20-25)23-9-4-3-5-10-23;1-32(2)24-19(15-23(34)35)25(33-11-3-4-12-33)31-22(30-24)13-16-5-8-18(9-6-16)29-26(36)17-7-10-20(27)21(28)14-17/h3-7,10-17H,8-9,18-21H2,1-2H3,(H,33,40)(H,38,39);3-5,8-16,20H,6-7,17-19,21H2,1-2H3,(H,33,40)(H,38,39);5-10,14H,3-4,11-13,15H2,1-2H3,(H,29,36)(H,34,35)
InChIKeyNMBLZUXIYXVPNO-UHFFFAOYSA-N
XLogP15.48
TPSA295.98 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001599.74
LogP ≤ 515.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)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-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 159819671) is 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3cccc(-c4ccccc4)c3)cc2)nc(N2CCCC2)c1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)nc(N2CCCC2)c1CC(=O)O.
What is the InChIKey of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is NMBLZUXIYXVPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33N5O3.C26H27Cl2N5O3/c1-36(2)30-27(21-29(38)39)31(37-18-8-9-19-37)35-28(34-30)20-22-14-16-24(17-15-22)33-32(40)26-13-7-6-12-25(26)23-10-4-3-5-11-23;1-36(2)30-27(21-29(38)39)31(37-17-6-7-18-37)35-28(34-30)19-22-13-15-26(16-14-22)33-32(40)25-12-8-11-24(20-25)23-9-4-3-5-10-23;1-32(2)24-19(15-23(34)35)25(33-11-3-4-12-33)31-22(30-24)13-16-5-8-18(9-6-16)29-26(36)17-7-10-20(27)21(28)14-17/h3-7,10-17H,8-9,18-21H2,1-2H3,(H,33,40)(H,38,39);3-5,8-16,20H,6-7,17-19,21H2,1-2H3,(H,33,40)(H,38,39);5-10,14H,3-4,11-13,15H2,1-2H3,(H,29,36)(H,34,35).
What are the key properties of 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 1599.74 g/mol, XLogP of 15.48, 26 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(2-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-phenylbenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 159819671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).