[2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone

C47H56N10O2 — CID 145424812

IUPAC[2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCc1cc(-c2ccnc(C3CCCN3Cc3cc4c(N5CCN(C)CC5)cccc4o3)c2C)cnc1C1CCCN1C(=O)c1cn2c(N3CCN(C)CC3)cccc2n1
InChIInChI=1S/C47H56N10O2/c1-32-27-34(29-49-45(32)41-11-8-18-56(41)47(58)38-31-57-43(50-38)13-6-14-44(57)54-25-21-52(4)22-26-54)36-15-16-48-46(33(36)2)40-10-7-17-55(40)30-35-28-37-39(9-5-12-42(37)59-35)53-23-19-51(3)20-24-53/h5-6,9,12-16,27-29,31,40-41H,7-8,10-11,17-26,30H2,1-4H3
InChIKeyIVQNAEYKSOMGPY-UHFFFAOYSA-N
MW793.03 g/mol
LogP6.97
Rot. Bonds8

About [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone

[2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 145424812) has the molecular formula C47H56N10O2 and a molecular weight of 793.03 g/mol. Its IUPAC name is [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID145424812
Molecular FormulaC47H56N10O2
Molecular Weight793.03 g/mol
Exact Mass792.46
IUPAC Name[2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone
SMILESCc1cc(-c2ccnc(C3CCCN3Cc3cc4c(N5CCN(C)CC5)cccc4o3)c2C)cnc1C1CCCN1C(=O)c1cn2c(N3CCN(C)CC3)cccc2n1
InChIInChI=1S/C47H56N10O2/c1-32-27-34(29-49-45(32)41-11-8-18-56(41)47(58)38-31-57-43(50-38)13-6-14-44(57)54-25-21-52(4)22-26-54)36-15-16-48-46(33(36)2)40-10-7-17-55(40)30-35-28-37-39(9-5-12-42(37)59-35)53-23-19-51(3)20-24-53/h5-6,9,12-16,27-29,31,40-41H,7-8,10-11,17-26,30H2,1-4H3
InChIKeyIVQNAEYKSOMGPY-UHFFFAOYSA-N
XLogP6.97
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.03
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

Mnk1/2-IN-7
CID 155326246
(S)-3-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54580238
(R)-3-(1-(4-(benzofuran-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581233
rac-3-(1-(6-(benzofuran-2-yl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581234
(S)-3-(1-(2-amino-6-(benzofuran-2-yl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54581235
3-[1-[4-(1-Benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-1-ethylimidazo[4,5-b]pyridin-2-one
CID 54585152
1-[4-[4-(7-Amino-2-imidazo[1,2-a]pyrazin-3-ylfuro[2,3-c]pyridin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 53379264
[4-[3-(1-Benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 155326152
[4-[3-(1-Benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 155326198
[4-[3-(5-Methylfuran-2-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 177376536
[4-[3-(1-Benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-morpholin-4-ylmethanone
CID 177376543
[4-[3-(1-Benzofuran-2-yl)imidazo[1,2-a]pyridin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 177376549

Frequently Asked Questions

What is the IUPAC name of [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone (CID 145424812) is [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone is Cc1cc(-c2ccnc(C3CCCN3Cc3cc4c(N5CCN(C)CC5)cccc4o3)c2C)cnc1C1CCCN1C(=O)c1cn2c(N3CCN(C)CC3)cccc2n1.
What is the InChIKey of [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is IVQNAEYKSOMGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N10O2/c1-32-27-34(29-49-45(32)41-11-8-18-56(41)47(58)38-31-57-43(50-38)13-6-14-44(57)54-25-21-52(4)22-26-54)36-15-16-48-46(33(36)2)40-10-7-17-55(40)30-35-28-37-39(9-5-12-42(37)59-35)53-23-19-51(3)20-24-53/h5-6,9,12-16,27-29,31,40-41H,7-8,10-11,17-26,30H2,1-4H3.
What are the key properties of [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone?
[2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 793.03 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-methyl-5-[3-methyl-2-[1-[[4-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrrolidin-2-yl]-4-pyridinyl]-2-pyridinyl]pyrrolidin-1-yl]-[5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 145424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).