(4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine

C111H151BCl6N26O12S2 — CID 157430348

About (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine

(4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 157430348) has the molecular formula C111H151BCl6N26O12S2 and a molecular weight of 2329.26 g/mol. Its IUPAC name is (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
• PubChem CID: 157430348
• Molecular Formula: C111H151BCl6N26O12S2
• Molecular Weight: 2329.26 g/mol
• Exact Mass: 2324.97
• IUPAC Name: (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
• SMILES: CC1(C)OB(c2cnn3ccc(-c4cccs4)nc23)OC1(C)C.CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCNC2=O)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(N2CCNC2=O)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(N2CCNC2=O)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(NC(=O)NCCCl)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(N)nc(Cl)c1.O=C=NCCCl
• InChI: InChI=1S/C27H31N7O2S.C17H26Cl2N4O2.2C17H25ClN4O2.C16H18BN3O2S.C14H22ClN3O.C3H4ClNO/c1-4-32(5-2)18(3)8-9-23(35)19-15-22(30-25(16-19)33-13-11-28-27(33)36)20-17-29-34-12-10-21(31-26(20)34)24-7-6-14-37-24;1-4-23(5-2)12(3)6-7-14(24)13-10-15(19)21-16(11-13)22-17(25)20-9-8-18;2*1-4-21(5-2)12(3)6-7-14(23)13-10-15(18)20-16(11-13)22-9-8-19-17(22)24;1-15(2)16(3,4)22-17(21-15)11-10-18-20-8-7-12(19-14(11)20)13-6-5-9-23-13;1-4-18(5-2)10(3)6-7-12(19)11-8-13(15)17-14(16)9-11;4-1-2-5-3-6/h6-7,10,12,14-18H,4-5,8-9,11,13H2,1-3H3,(H,28,36);10-12H,4-9H2,1-3H3,(H2,20,21,22,25);2*10-12H,4-9H2,1-3H3,(H,19,24);5-10H,1-4H3;8-10H,4-7H2,1-3H3,(H2,16,17);1-2H2/t18-;3*12-;;10-;/m0000.0./s1
• InChIKey: BQLLUERQGORHQD-QNMNZQIRSA-N
• XLogP: 20.78
• TPSA: 438.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 32
• Rotatable Bonds: 47
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2329.26
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

The IUPAC name of (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine (CID 157430348) is (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

The canonical SMILES for (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine is CC1(C)OB(c2cnn3ccc(-c4cccs4)nc23)OC1(C)C.CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCNC2=O)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(N2CCNC2=O)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(N2CCNC2=O)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(Cl)nc(NC(=O)NCCCl)c1.CCN(CC)[C@@H](C)CCC(=O)c1cc(N)nc(Cl)c1.O=C=NCCCl.

What is the InChIKey of (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

The InChIKey is BQLLUERQGORHQD-QNMNZQIRSA-N. The full InChI is InChI=1S/C27H31N7O2S.C17H26Cl2N4O2.2C17H25ClN4O2.C16H18BN3O2S.C14H22ClN3O.C3H4ClNO/c1-4-32(5-2)18(3)8-9-23(35)19-15-22(30-25(16-19)33-13-11-28-27(33)36)20-17-29-34-12-10-21(31-26(20)34)24-7-6-14-37-24;1-4-23(5-2)12(3)6-7-14(24)13-10-15(19)21-16(11-13)22-17(25)20-9-8-18;2*1-4-21(5-2)12(3)6-7-14(23)13-10-15(18)20-16(11-13)22-9-8-19-17(22)24;1-15(2)16(3,4)22-17(21-15)11-10-18-20-8-7-12(19-14(11)20)13-6-5-9-23-13;1-4-18(5-2)10(3)6-7-12(19)11-8-13(15)17-14(16)9-11;4-1-2-5-3-6/h6-7,10,12,14-18H,4-5,8-9,11,13H2,1-3H3,(H,28,36);10-12H,4-9H2,1-3H3,(H2,20,21,22,25);2*10-12H,4-9H2,1-3H3,(H,19,24);5-10H,1-4H3;8-10H,4-7H2,1-3H3,(H2,16,17);1-2H2/t18-;3*12-;;10-;/m0000.0./s1.

What are the key properties of (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine?

(4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 2329.26 g/mol, XLogP of 20.78, 47 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-(2-amino-6-chloro-4-pyridinyl)-4-(diethylamino)pentan-1-one;1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]-3-(2-chloroethyl)urea;bis(1-[6-chloro-4-[(4S)-4-(diethylamino)pentanoyl]-2-pyridinyl]imidazolidin-2-one);1-chloro-2-isocyanatoethane;1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]imidazolidin-2-one;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 157430348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).