5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine

C86H103Cl2IN28O11S4 — CID 159649999

About 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine

5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 159649999) has the molecular formula C86H103Cl2IN28O11S4 and a molecular weight of 2031.03 g/mol. Its IUPAC name is 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine
• PubChem CID: 159649999
• Molecular Formula: C86H103Cl2IN28O11S4
• Molecular Weight: 2031.03 g/mol
• Exact Mass: 2028.57
• IUPAC Name: 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine
• SMILES: CN(C)[C@@H]1CCN(c2ncc(Sc3ccc(N)nc3)c(Cl)n2)C1.CN(C)[C@@H]1CCN(c2ncc(Sc3ccc([N+](=O)[O-])nc3)c(=O)[nH]2)C1.CN(C)[C@@H]1CCN(c2ncc(Sc3ccc([N+](=O)[O-])nc3)c(Cl)n2)C1.COc1ccc(COc2nc(N3CC[C@@H](N(C)C)C3)ncc2I)cc1.COc1ccc(COc2nc(N3CC[C@@H](N(C)C)C3)ncc2Sc2ccc([N+](=O)[O-])nc2)cc1
• InChI: InChI=1S/C23H26N6O4S.C18H23IN4O2.C15H17ClN6O2S.C15H19ClN6S.C15H18N6O3S/c1-27(2)17-10-11-28(14-17)23-25-13-20(34-19-8-9-21(24-12-19)29(30)31)22(26-23)33-15-16-4-6-18(32-3)7-5-16;1-22(2)14-8-9-23(11-14)18-20-10-16(19)17(21-18)25-12-13-4-6-15(24-3)7-5-13;1-20(2)10-5-6-21(9-10)15-18-8-12(14(16)19-15)25-11-3-4-13(17-7-11)22(23)24;1-21(2)10-5-6-22(9-10)15-19-8-12(14(16)20-15)23-11-3-4-13(17)18-7-11;1-19(2)10-5-6-20(9-10)15-17-8-12(14(22)18-15)25-11-3-4-13(16-7-11)21(23)24/h4-9,12-13,17H,10-11,14-15H2,1-3H3;4-7,10,14H,8-9,11-12H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H2,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,18,22)/t17-;14-;3*10-/m11111/s1
• InChIKey: MRLALLMSQDLFMH-ADCAHZNESA-N
• XLogP: 12.96
• TPSA: 425.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.03
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine?

The IUPAC name of 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine (CID 159649999) is 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine.

What is the SMILES notation for 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine?

The canonical SMILES for 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine is CN(C)[C@@H]1CCN(c2ncc(Sc3ccc(N)nc3)c(Cl)n2)C1.CN(C)[C@@H]1CCN(c2ncc(Sc3ccc([N+](=O)[O-])nc3)c(=O)[nH]2)C1.CN(C)[C@@H]1CCN(c2ncc(Sc3ccc([N+](=O)[O-])nc3)c(Cl)n2)C1.COc1ccc(COc2nc(N3CC[C@@H](N(C)C)C3)ncc2I)cc1.COc1ccc(COc2nc(N3CC[C@@H](N(C)C)C3)ncc2Sc2ccc([N+](=O)[O-])nc2)cc1.

What is the InChIKey of 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine?

The InChIKey is MRLALLMSQDLFMH-ADCAHZNESA-N. The full InChI is InChI=1S/C23H26N6O4S.C18H23IN4O2.C15H17ClN6O2S.C15H19ClN6S.C15H18N6O3S/c1-27(2)17-10-11-28(14-17)23-25-13-20(34-19-8-9-21(24-12-19)29(30)31)22(26-23)33-15-16-4-6-18(32-3)7-5-16;1-22(2)14-8-9-23(11-14)18-20-10-16(19)17(21-18)25-12-13-4-6-15(24-3)7-5-13;1-20(2)10-5-6-21(9-10)15-18-8-12(14(16)19-15)25-11-3-4-13(17-7-11)22(23)24;1-21(2)10-5-6-22(9-10)15-19-8-12(14(16)20-15)23-11-3-4-13(17)18-7-11;1-19(2)10-5-6-20(9-10)15-17-8-12(14(22)18-15)25-11-3-4-13(16-7-11)21(23)24/h4-9,12-13,17H,10-11,14-15H2,1-3H3;4-7,10,14H,8-9,11-12H2,1-3H3;3-4,7-8,10H,5-6,9H2,1-2H3;3-4,7-8,10H,5-6,9H2,1-2H3,(H2,17,18);3-4,7-8,10H,5-6,9H2,1-2H3,(H,17,18,22)/t17-;14-;3*10-/m11111/s1.

What are the key properties of 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine?

5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 2031.03 g/mol, XLogP of 12.96, 29 rotatable bonds, 2 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 159649999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).