4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile

C30H40ClN9O — CID 88860284

IUPAC4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESC=C(N[C@H]1CCN(C)C1=O)c1nc(Cl)c(N2CCN(C3CCN(Cc4ccc(C#N)cc4)CC3)[C@@H](CC)C2)nc1N
InChIInChI=1S/C30H40ClN9O/c1-4-23-19-39(29-27(31)35-26(28(33)36-29)20(2)34-25-11-12-37(3)30(25)41)15-16-40(23)24-9-13-38(14-10-24)18-22-7-5-21(17-32)6-8-22/h5-8,23-25,34H,2,4,9-16,18-19H2,1,3H3,(H2,33,36)/t23-,25-/m0/s1
InChIKeyADDZIYODPHKUEW-ZCYQVOJMSA-N
MW578.17 g/mol
LogP2.94
Rot. Bonds8

About 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 88860284) has the molecular formula C30H40ClN9O and a molecular weight of 578.17 g/mol. Its IUPAC name is 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID88860284
Molecular FormulaC30H40ClN9O
Molecular Weight578.17 g/mol
Exact Mass577.30
IUPAC Name4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESC=C(N[C@H]1CCN(C)C1=O)c1nc(Cl)c(N2CCN(C3CCN(Cc4ccc(C#N)cc4)CC3)[C@@H](CC)C2)nc1N
InChIInChI=1S/C30H40ClN9O/c1-4-23-19-39(29-27(31)35-26(28(33)36-29)20(2)34-25-11-12-37(3)30(25)41)15-16-40(23)24-9-13-38(14-10-24)18-22-7-5-21(17-32)6-8-22/h5-8,23-25,34H,2,4,9-16,18-19H2,1,3H3,(H2,33,36)/t23-,25-/m0/s1
InChIKeyADDZIYODPHKUEW-ZCYQVOJMSA-N
XLogP2.94
TPSA117.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-amino-6-chloro-5-[(3S)-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide
CID 58830220
3-amino-5-[(3S)-4-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]pyrazine-2-carboxamide
CID 88983277
3-amino-6-chloro-N-(2-cyanoethyl)-5-[(3S)-3-ethyl-4-[1-[(4-ethynylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carboxamide
CID 88978274
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3R)-2-oxooxolan-3-yl]pyrazine-2-carboxamide
CID 11996050
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-[(3S)-2-oxooxolan-3-yl]pyrazine-2-carboxamide
CID 58830232
methyl 2-[[3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[(4-methylphenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrazine-2-carbonyl]amino]acetate
CID 88978264
1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea
CID 58830182
3-amino-6-chloro-5-[(3S)-4-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 88976353
3-amino-5-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N,6-dimethylpyrazine-2-carboxamide
CID 143280991
3-amino-5-[(3S)-4-[1-[(2-amino-6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloropyrazine-2-carboxamide
CID 58767381
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-1,3-dihydroimidazo[4,5-b]pyrazin-2-one
CID 11997684
3-amino-6-chloro-5-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-N-cyclopropylpyrazine-2-carboxamide
CID 11997698

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 88860284) is 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile is C=C(N[C@H]1CCN(C)C1=O)c1nc(Cl)c(N2CCN(C3CCN(Cc4ccc(C#N)cc4)CC3)[C@@H](CC)C2)nc1N.
What is the InChIKey of 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is ADDZIYODPHKUEW-ZCYQVOJMSA-N. The full InChI is InChI=1S/C30H40ClN9O/c1-4-23-19-39(29-27(31)35-26(28(33)36-29)20(2)34-25-11-12-37(3)30(25)41)15-16-40(23)24-9-13-38(14-10-24)18-22-7-5-21(17-32)6-8-22/h5-8,23-25,34H,2,4,9-16,18-19H2,1,3H3,(H2,33,36)/t23-,25-/m0/s1.
What are the key properties of 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 578.17 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-4-[6-amino-3-chloro-5-[1-[[(3S)-1-methyl-2-oxopyrrolidin-3-yl]amino]ethenyl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 88860284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).