2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine

C28H41N5 — CID 44517246

IUPAC2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(CCCN2CCN(C)C[C@@H]2C(C)C)cc1
InChIInChI=1S/C28H41N5/c1-7-26-30-27-21(4)17-22(5)29-28(27)33(26)18-24-12-10-23(11-13-24)9-8-14-32-16-15-31(6)19-25(32)20(2)3/h10-13,17,20,25H,7-9,14-16,18-19H2,1-6H3/t25-/m1/s1
InChIKeyAASFUPGFQCPUHJ-RUZDIDTESA-N
MW447.67 g/mol
LogP4.86
Rot. Bonds8

About 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine

2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 44517246) has the molecular formula C28H41N5 and a molecular weight of 447.67 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine
PubChem CID44517246
Molecular FormulaC28H41N5
Molecular Weight447.67 g/mol
Exact Mass447.34
IUPAC Name2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(CCCN2CCN(C)C[C@@H]2C(C)C)cc1
InChIInChI=1S/C28H41N5/c1-7-26-30-27-21(4)17-22(5)29-28(27)33(26)18-24-12-10-23(11-13-24)9-8-14-32-16-15-31(6)19-25(32)20(2)3/h10-13,17,20,25H,7-9,14-16,18-19H2,1-6H3/t25-/m1/s1
InChIKeyAASFUPGFQCPUHJ-RUZDIDTESA-N
XLogP4.86
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.67
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 44517246) is 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(CCCN2CCN(C)C[C@@H]2C(C)C)cc1.
What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is AASFUPGFQCPUHJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H41N5/c1-7-26-30-27-21(4)17-22(5)29-28(27)33(26)18-24-12-10-23(11-13-24)9-8-14-32-16-15-31(6)19-25(32)20(2)3/h10-13,17,20,25H,7-9,14-16,18-19H2,1-6H3/t25-/m1/s1.
What are the key properties of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine?
2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 447.67 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]propyl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 44517246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).