(3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

C59H74B3Cl3N18O5 — CID 158824060

IUPAC(3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILESCB(O)N1CCC(N)C1.CB(O)N1CCC(Nc2cc(Cl)ncn2)C1.CB(O)N1CCC(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)C1.Clc1cc(Cl)ncn1.c1ccc(Oc2ccc(Nc3cc(NC4CCNC4)ncn3)cc2)cc1
InChIInChI=1S/C21H24BN5O2.C20H21N5O.C9H14BClN4O.C5H13BN2O.C4H2Cl2N2/c1-22(28)27-12-11-17(14-27)26-21-13-20(23-15-24-21)25-16-7-9-19(10-8-16)29-18-5-3-2-4-6-18;1-2-4-17(5-3-1)26-18-8-6-15(7-9-18)24-19-12-20(23-14-22-19)25-16-10-11-21-13-16;1-10(16)15-3-2-7(5-15)14-9-4-8(11)12-6-13-9;1-6(9)8-3-2-5(7)4-8;5-3-1-4(6)8-2-7-3/h2-10,13,15,17,28H,11-12,14H2,1H3,(H2,23,24,25,26);1-9,12,14,16,21H,10-11,13H2,(H2,22,23,24,25);4,6-7,16H,2-3,5H2,1H3,(H,12,13,14);5,9H,2-4,7H2,1H3;1-2H
InChIKeyIWFRGZNIAUORDF-UHFFFAOYSA-N
MW1254.16 g/mol
LogP9.03
Rot. Bonds17

About (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

(3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (PubChem CID 158824060) has the molecular formula C59H74B3Cl3N18O5 and a molecular weight of 1254.16 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
PubChem CID158824060
Molecular FormulaC59H74B3Cl3N18O5
Molecular Weight1254.16 g/mol
Exact Mass1252.54
IUPAC Name(3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILESCB(O)N1CCC(N)C1.CB(O)N1CCC(Nc2cc(Cl)ncn2)C1.CB(O)N1CCC(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)C1.Clc1cc(Cl)ncn1.c1ccc(Oc2ccc(Nc3cc(NC4CCNC4)ncn3)cc2)cc1
InChIInChI=1S/C21H24BN5O2.C20H21N5O.C9H14BClN4O.C5H13BN2O.C4H2Cl2N2/c1-22(28)27-12-11-17(14-27)26-21-13-20(23-15-24-21)25-16-7-9-19(10-8-16)29-18-5-3-2-4-6-18;1-2-4-17(5-3-1)26-18-8-6-15(7-9-18)24-19-12-20(23-14-22-19)25-16-10-11-21-13-16;1-10(16)15-3-2-7(5-15)14-9-4-8(11)12-6-13-9;1-6(9)8-3-2-5(7)4-8;5-3-1-4(6)8-2-7-3/h2-10,13,15,17,28H,11-12,14H2,1H3,(H2,23,24,25,26);1-9,12,14,16,21H,10-11,13H2,(H2,22,23,24,25);4,6-7,16H,2-3,5H2,1H3,(H,12,13,14);5,9H,2-4,7H2,1H3;1-2H
InChIKeyIWFRGZNIAUORDF-UHFFFAOYSA-N
XLogP9.03
TPSA290.19 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001254.16
LogP ≤ 59.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (CID 158824060) is (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is CB(O)N1CCC(N)C1.CB(O)N1CCC(Nc2cc(Cl)ncn2)C1.CB(O)N1CCC(Nc2cc(Nc3ccc(Oc4ccccc4)cc3)ncn2)C1.Clc1cc(Cl)ncn1.c1ccc(Oc2ccc(Nc3cc(NC4CCNC4)ncn3)cc2)cc1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The InChIKey is IWFRGZNIAUORDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN5O2.C20H21N5O.C9H14BClN4O.C5H13BN2O.C4H2Cl2N2/c1-22(28)27-12-11-17(14-27)26-21-13-20(23-15-24-21)25-16-7-9-19(10-8-16)29-18-5-3-2-4-6-18;1-2-4-17(5-3-1)26-18-8-6-15(7-9-18)24-19-12-20(23-14-22-19)25-16-10-11-21-13-16;1-10(16)15-3-2-7(5-15)14-9-4-8(11)12-6-13-9;1-6(9)8-3-2-5(7)4-8;5-3-1-4(6)8-2-7-3/h2-10,13,15,17,28H,11-12,14H2,1H3,(H2,23,24,25,26);1-9,12,14,16,21H,10-11,13H2,(H2,22,23,24,25);4,6-7,16H,2-3,5H2,1H3,(H,12,13,14);5,9H,2-4,7H2,1H3;1-2H.
What are the key properties of (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
(3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine has a molecular weight of 1254.16 g/mol, XLogP of 9.03, 17 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-methylborinic acid;[3-[(6-chloropyrimidin-4-yl)amino]pyrrolidin-1-yl]-methylborinic acid;4,6-dichloropyrimidine;methyl-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]pyrrolidin-1-yl]borinic acid;6-N-(4-phenoxyphenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 158824060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).