1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol

C34H39Cl2N7O3 — CID 170228617

About 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol

1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol (PubChem CID 170228617) has the molecular formula C34H39Cl2N7O3 and a molecular weight of 664.64 g/mol. Its IUPAC name is 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol
• PubChem CID: 170228617
• Molecular Formula: C34H39Cl2N7O3
• Molecular Weight: 664.64 g/mol
• Exact Mass: 663.25
• IUPAC Name: 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol
• SMILES: C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNCC(C)(C)O)c(OC)n5)c4Cl)c3Cl)nc2OC)N1
• InChI: InChI=1S/C34H39Cl2N7O3/c1-20-12-13-21(41-20)14-37-15-28-32(45-4)42-26(17-39-28)24-10-6-8-22(30(24)35)23-9-7-11-25(31(23)36)27-18-40-29(33(43-27)46-5)16-38-19-34(2,3)44/h6-11,17-18,21,37-38,41,44H,1,12-16,19H2,2-5H3/t21-/m0/s1
• InChIKey: FAPFNXCFTXAKGV-NRFANRHFSA-N
• XLogP: 5.81
• TPSA: 126.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol?

The IUPAC name of 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol (CID 170228617) is 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol is C=C1CC[C@@H](CNCc2ncc(-c3cccc(-c4cccc(-c5cnc(CNCC(C)(C)O)c(OC)n5)c4Cl)c3Cl)nc2OC)N1.

What is the InChIKey of 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol?

The InChIKey is FAPFNXCFTXAKGV-NRFANRHFSA-N. The full InChI is InChI=1S/C34H39Cl2N7O3/c1-20-12-13-21(41-20)14-37-15-28-32(45-4)42-26(17-39-28)24-10-6-8-22(30(24)35)23-9-7-11-25(31(23)36)27-18-40-29(33(43-27)46-5)16-38-19-34(2,3)44/h6-11,17-18,21,37-38,41,44H,1,12-16,19H2,2-5H3/t21-/m0/s1.

What are the key properties of 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol?

1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol has a molecular weight of 664.64 g/mol, XLogP of 5.81, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-methylidenepyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 170228617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).