N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine

C34H38Cl2N6O4 — CID 139429389

IUPACN-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@H]5CCOC5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCOC1
InChIInChI=1S/C34H38Cl2N6O4/c1-43-33-29(15-37-13-21-9-11-45-19-21)39-17-27(41-33)25-7-3-5-23(31(25)35)24-6-4-8-26(32(24)36)28-18-40-30(34(42-28)44-2)16-38-14-22-10-12-46-20-22/h3-8,17-18,21-22,37-38H,9-16,19-20H2,1-2H3/t21-,22-/m1/s1
InChIKeyMAEQDDUTELUGMX-FGZHOGPDSA-N
MW665.62 g/mol
LogP5.84
Rot. Bonds13

About N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine

N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine (PubChem CID 139429389) has the molecular formula C34H38Cl2N6O4 and a molecular weight of 665.62 g/mol. Its IUPAC name is N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
PubChem CID139429389
Molecular FormulaC34H38Cl2N6O4
Molecular Weight665.62 g/mol
Exact Mass664.23
IUPAC NameN-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@H]5CCOC5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCOC1
InChIInChI=1S/C34H38Cl2N6O4/c1-43-33-29(15-37-13-21-9-11-45-19-21)39-17-27(41-33)25-7-3-5-23(31(25)35)24-6-4-8-26(32(24)36)28-18-40-30(34(42-28)44-2)16-38-14-22-10-12-46-20-22/h3-8,17-18,21-22,37-38H,9-16,19-20H2,1-2H3/t21-,22-/m1/s1
InChIKeyMAEQDDUTELUGMX-FGZHOGPDSA-N
XLogP5.84
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The IUPAC name of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine (CID 139429389) is N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine.
What is the SMILES notation for N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The canonical SMILES for N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine is COc1nc(-c2cccc(-c3cccc(-c4cnc(CNC[C@H]5CCOC5)c(OC)n4)c3Cl)c2Cl)cnc1CNC[C@H]1CCOC1.
What is the InChIKey of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
The InChIKey is MAEQDDUTELUGMX-FGZHOGPDSA-N. The full InChI is InChI=1S/C34H38Cl2N6O4/c1-43-33-29(15-37-13-21-9-11-45-19-21)39-17-27(41-33)25-7-3-5-23(31(25)35)24-6-4-8-26(32(24)36)28-18-40-30(34(42-28)44-2)16-38-14-22-10-12-46-20-22/h3-8,17-18,21-22,37-38H,9-16,19-20H2,1-2H3/t21-,22-/m1/s1.
What are the key properties of N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine?
N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine has a molecular weight of 665.62 g/mol, XLogP of 5.84, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(3R)-oxolan-3-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-1-[(3R)-oxolan-3-yl]methanamine is sourced from PubChem (CID 139429389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).