3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

C29H33N9O2 — CID 170040307

About 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 170040307) has the molecular formula C29H33N9O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 170040307
• Molecular Formula: C29H33N9O2
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.28
• IUPAC Name: 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc(-c2cc(Nc3ccc(N4CCNCC4)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1
• InChI: InChI=1S/C29H33N9O2/c1-18-14-20(4-6-22(18)19(2)34-26(39)27-36-28(37-40-27)29(3)8-9-29)23-15-25(33-17-32-23)35-24-7-5-21(16-31-24)38-12-10-30-11-13-38/h4-7,14-17,19,30H,8-13H2,1-3H3,(H,34,39)(H,31,32,33,35)/t19-/m1/s1
• InChIKey: OPUBBXICIMGQMS-LJQANCHMSA-N
• XLogP: 3.93
• TPSA: 133.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 170040307) is 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(-c2cc(Nc3ccc(N4CCNCC4)cn3)ncn2)ccc1[C@@H](C)NC(=O)c1nc(C2(C)CC2)no1.

What is the InChIKey of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is OPUBBXICIMGQMS-LJQANCHMSA-N. The full InChI is InChI=1S/C29H33N9O2/c1-18-14-20(4-6-22(18)19(2)34-26(39)27-36-28(37-40-27)29(3)8-9-29)23-15-25(33-17-32-23)35-24-7-5-21(16-31-24)38-12-10-30-11-13-38/h4-7,14-17,19,30H,8-13H2,1-3H3,(H,34,39)(H,31,32,33,35)/t19-/m1/s1.

What are the key properties of 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-methylcyclopropyl)-N-[(1R)-1-[2-methyl-4-[6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]phenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 170040307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).