5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

C100H127Cl4IN22O8 — CID 159481755

About 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 159481755) has the molecular formula C100H127Cl4IN22O8 and a molecular weight of 2033.98 g/mol. Its IUPAC name is 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 159481755
• Molecular Formula: C100H127Cl4IN22O8
• Molecular Weight: 2033.98 g/mol
• Exact Mass: 2030.80
• IUPAC Name: 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
• SMILES: COc1c(C)cnc(Cn2cc(C#CCN(CC(C)C)CC(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCN(CC(C)C)CC(C)C)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C.COc1c(C)cnc(Cn2cc(I)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C
• InChI: InChI=1S/C31H43ClN6O2.C26H35ClN6O.C23H26ClN5O3.C20H23ClIN5O2/c1-19(2)15-37(16-20(3)4)13-11-12-23-17-38(18-24-22(6)26(40-10)21(5)14-33-24)28-25(23)27(32)34-30(35-28)36-29(39)31(7,8)9;1-16(2)12-32(13-17(3)4)10-8-9-20-14-33(25-22(20)24(27)30-26(28)31-25)15-21-19(6)23(34-7)18(5)11-29-21;1-13-10-25-16(14(2)18(13)32-6)12-29-11-15(8-7-9-30)17-19(24)26-22(27-20(17)29)28-21(31)23(3,4)5;1-10-7-23-13(11(2)15(10)29-6)9-27-8-12(22)14-16(21)24-19(25-17(14)27)26-18(28)20(3,4)5/h14,17,19-20H,13,15-16,18H2,1-10H3,(H,34,35,36,39);11,14,16-17H,10,12-13,15H2,1-7H3,(H2,28,30,31);10-11,30H,9,12H2,1-6H3,(H,26,27,28,31);7-8H,9H2,1-6H3,(H,24,25,26,28)
• InChIKey: LXCACQBMQSBJBZ-UHFFFAOYSA-N
• XLogP: 19.03
• TPSA: 351.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2033.98
LogP ≤ 5	19.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (CID 159481755) is 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is COc1c(C)cnc(Cn2cc(C#CCN(CC(C)C)CC(C)C)c3c(Cl)nc(N)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCN(CC(C)C)CC(C)C)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C.COc1c(C)cnc(Cn2cc(C#CCO)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C.COc1c(C)cnc(Cn2cc(I)c3c(Cl)nc(NC(=O)C(C)(C)C)nc32)c1C.

What is the InChIKey of 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

The InChIKey is LXCACQBMQSBJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN6O2.C26H35ClN6O.C23H26ClN5O3.C20H23ClIN5O2/c1-19(2)15-37(16-20(3)4)13-11-12-23-17-38(18-24-22(6)26(40-10)21(5)14-33-24)28-25(23)27(32)34-30(35-28)36-29(39)31(7,8)9;1-16(2)12-32(13-17(3)4)10-8-9-20-14-33(25-22(20)24(27)30-26(28)31-25)15-21-19(6)23(34-7)18(5)11-29-21;1-13-10-25-16(14(2)18(13)32-6)12-29-11-15(8-7-9-30)17-19(24)26-22(27-20(17)29)28-21(31)23(3,4)5;1-10-7-23-13(11(2)15(10)29-6)9-27-8-12(22)14-16(21)24-19(25-17(14)27)26-18(28)20(3,4)5/h14,17,19-20H,13,15-16,18H2,1-10H3,(H,34,35,36,39);11,14,16-17H,10,12-13,15H2,1-7H3,(H2,28,30,31);10-11,30H,9,12H2,1-6H3,(H,26,27,28,31);7-8H,9H2,1-6H3,(H,24,25,26,28).

What are the key properties of 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?

5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 2033.98 g/mol, XLogP of 19.03, 25 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine;N-[5-[3-[bis(2-methylpropyl)amino]prop-1-ynyl]-4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-(3-hydroxyprop-1-ynyl)-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide;N-[4-chloro-5-iodo-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 159481755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).